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MMsINC code: MMs01242868

Type: Neutral
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C([O-])c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C11H13NO3/c1-8(13)12-7-6-9-2-4-10(5-3-9)11(14)15/h2-5H,6-7H2,1H3,(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)=27.968 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.82969	SlogP: -0.27133	Reactive groups: 0

Topological Properties
Globularity: 0.050864	Sterimol/B1: 3.23851	Sterimol/B2: 3.57295	Sterimol/B3: 3.63525
Sterimol/B4: 3.6484	Sterimol/L: 15.0033

Surface and Volume Properties
Accessible surface: 428.733	Positive charged surface: 234.39	Negative charged surface: 194.343	Volume: 200.625
Hydrophobic surface: 279.095	Hydrophilic surface: 149.638

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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Ions/Tautomers related molecules

MMs01242869
ENAMINE-ZINC01593032