MMsINC Database Search


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MMsINC code: MMs00002862

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

Oc1cc2c([nH]c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1686 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.33516	SlogP: 2.35862	Reactive groups: 0

Topological Properties
Globularity: 0.0667238	Sterimol/B1: 2.11475	Sterimol/B2: 3.61386	Sterimol/B3: 4.58442
Sterimol/B4: 6.78719	Sterimol/L: 13.0739

Surface and Volume Properties
Accessible surface: 448.331	Positive charged surface: 273.133	Negative charged surface: 169.444	Volume: 209.625
Hydrophobic surface: 312.588	Hydrophilic surface: 135.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.