MMsINC Database Search


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MMsINC code: MMs00528533

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(Nc1ccc(cc1)CCC(=O)[O-])C

InChI:

InChI=1/C11H13NO3/c1-8(13)12-10-5-2-9(3-6-10)4-7-11(14)15/h2-3,5-6H,4,7H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2207 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.76757	SlogP: 0.32747	Reactive groups: 0

Topological Properties
Globularity: 0.0410477	Sterimol/B1: 3.0348	Sterimol/B2: 3.13083	Sterimol/B3: 3.53554
Sterimol/B4: 3.87609	Sterimol/L: 14.9712

Surface and Volume Properties
Accessible surface: 428.142	Positive charged surface: 236.312	Negative charged surface: 191.83	Volume: 199.625
Hydrophobic surface: 275.858	Hydrophilic surface: 152.284

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

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

search links for this molecule:

Parent related molecule:

MMs00528532
CHEMBLOCK-ZINC01661430