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MMsINC code: MMs02493738

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

OC(=O)\C=C\c1cc2CCCCc2cc1

InChI:

InChI=1/C13H14O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h5-9H,1-4H2,(H,14,15)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7404 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -3.73634	SlogP: 2.66314	Reactive groups: 0

Topological Properties
Globularity: 0.0241399	Sterimol/B1: 2.90805	Sterimol/B2: 2.98421	Sterimol/B3: 3.00965
Sterimol/B4: 5.11518	Sterimol/L: 14.5206

Surface and Volume Properties
Accessible surface: 419.972	Positive charged surface: 256.693	Negative charged surface: 163.28	Volume: 208
Hydrophobic surface: 318.85	Hydrophilic surface: 101.122

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

MMs02493739
NCID-ZINC05742867