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MMsINC code: MMs00050154

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

OC(=O)C(c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C15H14O2/c1-11-7-9-13(10-8-11)14(15(16)17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9339 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.53213	SlogP: 3.21152	Reactive groups: 0

Topological Properties
Globularity: 0.213802	Sterimol/B1: 3.14766	Sterimol/B2: 3.50224	Sterimol/B3: 4.06282
Sterimol/B4: 5.97633	Sterimol/L: 12.6009

Surface and Volume Properties
Accessible surface: 450.79	Positive charged surface: 256.066	Negative charged surface: 194.724	Volume: 228.375
Hydrophobic surface: 367.877	Hydrophilic surface: 82.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00050155
APOLLO-ZINC02039148