MMsINC Database Search


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MMsINC code: MMs00049474

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

O=C(C)c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C15H14O/c1-12(16)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9862 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -3.81353	SlogP: 3.47997	Reactive groups: 0

Topological Properties
Globularity: 0.120632	Sterimol/B1: 2.85168	Sterimol/B2: 3.23453	Sterimol/B3: 4.65396
Sterimol/B4: 4.83272	Sterimol/L: 13.3164

Surface and Volume Properties
Accessible surface: 442.613	Positive charged surface: 248.565	Negative charged surface: 194.049	Volume: 225.125
Hydrophobic surface: 401.549	Hydrophilic surface: 41.064

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.