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PEPTECH-ZINC04242014

MMsINC code: MMs02617569

Type: Ionized
Formula: C₂₀H₁₈NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(=O)[O-])C1CC1

InChI:

InChI=1/C20H19NO4/c22-19(23)18(12-9-10-12)21-20(24)25-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18H,9-11H2,(H,21,24)(H,22,23)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7989 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.367 g/mol	logS: -4.97764	SlogP: 2.0536	Reactive groups: 0

Topological Properties
Globularity: 0.0728512	Sterimol/B1: 3.22318	Sterimol/B2: 3.47604	Sterimol/B3: 5.23172
Sterimol/B4: 7.98272	Sterimol/L: 16.1165

Surface and Volume Properties
Accessible surface: 599.268	Positive charged surface: 329.316	Negative charged surface: 260.279	Volume: 323.5
Hydrophobic surface: 441.014	Hydrophilic surface: 158.254

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:

MMs02617568
PEPTECH-ZINC04242014