MMsINC Database Search


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MMsINC code: MMs01251748

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

O=C1c2c(cccc2)C(=O)C1=Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C19H16O2/c1-12(2)14-9-7-13(8-10-14)11-17-18(20)15-5-3-4-6-16(15)19(17)21/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4759 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -5.93121	SlogP: 4.2726	Reactive groups: 1

Topological Properties
Globularity: 0.038651	Sterimol/B1: 2.16691	Sterimol/B2: 2.93151	Sterimol/B3: 4.37976
Sterimol/B4: 5.99544	Sterimol/L: 16.6432

Surface and Volume Properties
Accessible surface: 520.738	Positive charged surface: 302.337	Negative charged surface: 218.401	Volume: 280.625
Hydrophobic surface: 412.806	Hydrophilic surface: 107.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.