MMsINC Database Search


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MMsINC code: MMs03329512

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

OC(=O)c1ccc(cc1)CNC(=O)\C=C(/O)\C

InChI:

InChI=1/C12H13NO4/c1-8(14)6-11(15)13-7-9-2-4-10(5-3-9)12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1651 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.68767	SlogP: 1.7292	Reactive groups: 0

Topological Properties
Globularity: 0.0672684	Sterimol/B1: 2.43641	Sterimol/B2: 3.62841	Sterimol/B3: 3.76537
Sterimol/B4: 4.88998	Sterimol/L: 15.8953

Surface and Volume Properties
Accessible surface: 466.493	Positive charged surface: 269.02	Negative charged surface: 197.473	Volume: 219.75
Hydrophobic surface: 286.492	Hydrophilic surface: 180.001

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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