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PEPTECH-ZINC02505611

MMsINC code: MMs02616568

Type: Ionized
Formula: C₂₄H₂₀NO₅-

SMILES:

Oc1ccccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]

InChI:

InChI=1/C24H21NO5/c26-22-12-6-5-11-19(22)21(13-23(27)28)25-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20-21,26H,13-14H2,(H,25,29)(H,27,28)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1951 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: 0.0492917	Sterimol/B1: 3.26748	Sterimol/B2: 3.60687	Sterimol/B3: 3.97105
Sterimol/B4: 8.6458	Sterimol/L: 16.3423

Surface and Volume Properties
Accessible surface: 660.577	Positive charged surface: 344.769	Negative charged surface: 305.775	Volume: 379.75
Hydrophobic surface: 522.627	Hydrophilic surface: 137.95

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:

MMs02616567
PEPTECH-ZINC02505611