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PEPTECH-ZINC04208804

MMsINC code: MMs02616934

Type: Ionized
Formula: C₂₅H₂₂NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cc(ccc1)C)C(=O)[O-]

InChI:

InChI=1/C25H23NO4/c1-16-7-6-8-17(13-16)14-23(24(27)28)26-25(29)30-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/p-1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0239 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.454 g/mol	logS: -6.65222	SlogP: 3.19469	Reactive groups: 0

Topological Properties
Globularity: 0.0487148	Sterimol/B1: 2.55828	Sterimol/B2: 2.74045	Sterimol/B3: 4.67413
Sterimol/B4: 9.59869	Sterimol/L: 15.6725

Surface and Volume Properties
Accessible surface: 677.851	Positive charged surface: 359.009	Negative charged surface: 307.405	Volume: 391
Hydrophobic surface: 560.627	Hydrophilic surface: 117.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02616933
PEPTECH-ZINC04208804