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MMsINC code: MMs02486346

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O=C1c2c(CCCC1CC(O)=O)cccc2

InChI:

InChI=1/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7,10H,3,5-6,8H2,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5689 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -2.53834	SlogP: 2.29647	Reactive groups: 0

Topological Properties
Globularity: 0.0876772	Sterimol/B1: 2.6402	Sterimol/B2: 3.5267	Sterimol/B3: 3.86359
Sterimol/B4: 6.11748	Sterimol/L: 12.1762

Surface and Volume Properties
Accessible surface: 407.535	Positive charged surface: 247.875	Negative charged surface: 159.66	Volume: 212
Hydrophobic surface: 300.132	Hydrophilic surface: 107.403

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02486347
NCID-ZINC05699701