MMsINC Database Search


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MMsINC code: MMs00623207

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C([O-])c1cc(NC(=O)CC)c(cc1)C

InChI:

InChI=1/C11H13NO3/c1-3-10(13)12-9-6-8(11(14)15)5-4-7(9)2/h4-6H,3H2,1-2H3,(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)=32.6767 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.18642	SlogP: 0.70702	Reactive groups: 0

Topological Properties
Globularity: 0.0210769	Sterimol/B1: 2.37842	Sterimol/B2: 2.38239	Sterimol/B3: 4.66228
Sterimol/B4: 5.75938	Sterimol/L: 12.9993

Surface and Volume Properties
Accessible surface: 423.039	Positive charged surface: 233.089	Negative charged surface: 189.951	Volume: 200.75
Hydrophobic surface: 276.785	Hydrophilic surface: 146.254

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:

MMs00623206
CHEMBRIDGE-ZINC00461832