MMsINC Database Search


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MMsINC code: MMs00774251

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])C1CC1

InChI:

InChI=1/C11H11NO3/c13-10(7-5-6-7)12-9-4-2-1-3-8(9)11(14)15/h1-4,7H,5-6H2,(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)=22.793 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -2.12568	SlogP: 0.3986	Reactive groups: 0

Topological Properties
Globularity: 0.0355645	Sterimol/B1: 2.61054	Sterimol/B2: 3.254	Sterimol/B3: 3.59927
Sterimol/B4: 5.65163	Sterimol/L: 12.6717

Surface and Volume Properties
Accessible surface: 397.387	Positive charged surface: 207.748	Negative charged surface: 189.639	Volume: 190.375
Hydrophobic surface: 256.123	Hydrophilic surface: 141.264

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

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Parent related molecule:

MMs00774250
CHEMBRIDGE-ZINC04649179