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MMsINC code: MMs02254832

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

OC(=O)CC=1c2c(CCC=1)c(ccc2)C

InChI:

InChI=1/C13H14O2/c1-9-4-2-7-12-10(8-13(14)15)5-3-6-11(9)12/h2,4-5,7H,3,6,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2564 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -2.91822	SlogP: 2.79929	Reactive groups: 0

Topological Properties
Globularity: 0.0746448	Sterimol/B1: 3.07494	Sterimol/B2: 3.17291	Sterimol/B3: 4.93862
Sterimol/B4: 5.11894	Sterimol/L: 12.2144

Surface and Volume Properties
Accessible surface: 408.361	Positive charged surface: 261.848	Negative charged surface: 146.513	Volume: 204.25
Hydrophobic surface: 310.435	Hydrophilic surface: 97.926

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

MMs02254833
NCID-ZINC01601955