MMsINC Database Search


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MMsINC code: MMs00001132

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O(CC)c1cc2[nH]c(cc2cc1)C(=O)[O-]

InChI:

InChI=1/C11H11NO3/c1-2-15-8-4-3-7-5-10(11(13)14)12-9(7)6-8/h3-6,12H,2H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3427 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -2.43514	SlogP: 0.9301	Reactive groups: 0

Topological Properties
Globularity: 0.0113343	Sterimol/B1: 2.3826	Sterimol/B2: 2.38431	Sterimol/B3: 3.03404
Sterimol/B4: 4.99312	Sterimol/L: 14.6686

Surface and Volume Properties
Accessible surface: 412.287	Positive charged surface: 226.789	Negative charged surface: 179.551	Volume: 190.625
Hydrophobic surface: 266.478	Hydrophilic surface: 145.809

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:

MMs00001131
ACDBLOCKS-ZINC02582705