MMsINC Database Search


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MMsINC code: MMs02792107

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

O=Cc1ccccc1-c1cc(ccc1)CC

InChI:

InChI=1/C15H14O/c1-2-12-6-5-8-13(10-12)15-9-4-3-7-14(15)11-16/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7592 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -4.80651	SlogP: 3.72847	Reactive groups: 1

Topological Properties
Globularity: 0.11728	Sterimol/B1: 2.1857	Sterimol/B2: 3.32853	Sterimol/B3: 4.50983
Sterimol/B4: 5.42043	Sterimol/L: 12.7824

Surface and Volume Properties
Accessible surface: 439.695	Positive charged surface: 252.705	Negative charged surface: 182.541	Volume: 223.5
Hydrophobic surface: 361.494	Hydrophilic surface: 78.201

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.