MMsINC Database Search


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MMsINC code: MMs00003534

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O1c2c(cc(OC)cc2)C(=O)CC1c1ccccc1

InChI:

InChI=1/C16H14O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1762 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.58921	SlogP: 3.4972	Reactive groups: 0

Topological Properties
Globularity: 0.0470298	Sterimol/B1: 3.07624	Sterimol/B2: 3.1848	Sterimol/B3: 3.30309
Sterimol/B4: 5.56331	Sterimol/L: 16.2032

Surface and Volume Properties
Accessible surface: 482.44	Positive charged surface: 298.683	Negative charged surface: 183.757	Volume: 248.375
Hydrophobic surface: 426.357	Hydrophilic surface: 56.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.