MMsINC Database Search


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MMsINC code: MMs02687472

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

O1C(=C\C(=C/c2ccccc2)\C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H16O2/c1-13-8-9-16(10-14(13)2)18-12-17(19(20)21-18)11-15-6-4-3-5-7-15/h3-12H,1-2H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9745 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -6.03818	SlogP: 4.28474	Reactive groups: 0

Topological Properties
Globularity: 0.0160329	Sterimol/B1: 2.6985	Sterimol/B2: 3.0338	Sterimol/B3: 3.44753
Sterimol/B4: 4.93619	Sterimol/L: 17.1671

Surface and Volume Properties
Accessible surface: 522.526	Positive charged surface: 295.24	Negative charged surface: 227.287	Volume: 280.75
Hydrophobic surface: 478.73	Hydrophilic surface: 43.796

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.