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MMsINC code: MMs02360653

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

OC(=O)c1cc(ccc1)CCc1ccccc1

InChI:

InChI=1/C15H14O2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1306 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.84558	SlogP: 3.16994	Reactive groups: 0

Topological Properties
Globularity: 0.0221251	Sterimol/B1: 2.64951	Sterimol/B2: 2.84278	Sterimol/B3: 3.93632
Sterimol/B4: 4.95369	Sterimol/L: 15.2081

Surface and Volume Properties
Accessible surface: 466.912	Positive charged surface: 255.173	Negative charged surface: 211.739	Volume: 231
Hydrophobic surface: 371.891	Hydrophilic surface: 95.021

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

MMs02360654
NCID-ZINC01745635