MMsINC Database Search


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MMsINC code: MMs03216877

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

Oc1cc2c([nH]cc2CCOC(=O)C)cc1

InChI:

InChI=1/C12H13NO3/c1-8(14)16-5-4-9-7-13-12-3-2-10(15)6-11(9)12/h2-3,6-7,13,15H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9494 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.76339	SlogP: 1.97907	Reactive groups: 0

Topological Properties
Globularity: 0.0531059	Sterimol/B1: 3.3407	Sterimol/B2: 3.36489	Sterimol/B3: 4.19846
Sterimol/B4: 5.4544	Sterimol/L: 13.8904

Surface and Volume Properties
Accessible surface: 444.931	Positive charged surface: 279.822	Negative charged surface: 160.64	Volume: 209.75
Hydrophobic surface: 300.881	Hydrophilic surface: 144.05

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.