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MMsINC code: MMs02286976

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

OC(=O)C(c1ccccc1)=C1CCCCCC1

InChI:

InChI=1/C15H18O2/c16-15(17)14(13-10-6-3-7-11-13)12-8-4-1-2-5-9-12/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0118 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -4.47974	SlogP: 3.879	Reactive groups: 0

Topological Properties
Globularity: 0.139958	Sterimol/B1: 2.80926	Sterimol/B2: 3.45954	Sterimol/B3: 3.78108
Sterimol/B4: 6.23734	Sterimol/L: 12.1447

Surface and Volume Properties
Accessible surface: 435.515	Positive charged surface: 291.603	Negative charged surface: 143.912	Volume: 237.125
Hydrophobic surface: 363.376	Hydrophilic surface: 72.139

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

MMs02286977
NCID-ZINC01646352