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PEPTECH-ZINC02585871

MMsINC code: MMs02616886

Type: Ionized
Formula: C₂₄H₂₀NO₅-

SMILES:

Oc1cc(ccc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]

InChI:

InChI=1/C24H21NO5/c26-16-7-5-6-15(12-16)22(13-23(27)28)25-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.293 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.426 g/mol	logS: -5.6368	SlogP: 3.2075	Reactive groups: 0

Topological Properties
Globularity: 0.130356	Sterimol/B1: 3.78039	Sterimol/B2: 4.16547	Sterimol/B3: 6.18682
Sterimol/B4: 7.34015	Sterimol/L: 16.1987

Surface and Volume Properties
Accessible surface: 677.997	Positive charged surface: 358.383	Negative charged surface: 308.952	Volume: 379.875
Hydrophobic surface: 503.982	Hydrophilic surface: 174.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02616885
PEPTECH-ZINC02585871