MMsINC Database Search


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MMsINC code: MMs03297519

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O(C(=O)CCC(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C13H13NO3/c1-17-13(16)7-6-12(15)10-8-14-11-5-3-2-4-9(10)11/h2-5,8,14H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3637 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.1517	SlogP: 2.3038	Reactive groups: 1

Topological Properties
Globularity: 0.0103213	Sterimol/B1: 2.37698	Sterimol/B2: 2.38377	Sterimol/B3: 4.02869
Sterimol/B4: 4.34312	Sterimol/L: 16.3778

Surface and Volume Properties
Accessible surface: 457.634	Positive charged surface: 288.894	Negative charged surface: 163.04	Volume: 221.5
Hydrophobic surface: 340.319	Hydrophilic surface: 117.315

Pharmacophoric Properties
Hydrogen bond donors: 1	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.