MMsINC Database Search


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MMsINC code: MMs00052759

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

O=C(C)c1cc(ccc1)-c1cc(ccc1)C

InChI:

InChI=1/C15H14O/c1-11-5-3-7-14(9-11)15-8-4-6-13(10-15)12(2)16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1311 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -4.59745	SlogP: 3.86462	Reactive groups: 0

Topological Properties
Globularity: 0.00884316	Sterimol/B1: 2.37865	Sterimol/B2: 2.5124	Sterimol/B3: 3.66261
Sterimol/B4: 5.72954	Sterimol/L: 14.2077

Surface and Volume Properties
Accessible surface: 443.392	Positive charged surface: 222.574	Negative charged surface: 210.472	Volume: 224.5
Hydrophobic surface: 402.344	Hydrophilic surface: 41.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.