MMsINC Database Search


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MMsINC code: MMs02489747

Type: Neutral
Formula: C₁₉H₁₄O₂

SMILES:

Oc1ccccc1\C=C/C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H14O2/c20-18-11-4-2-7-15(18)12-13-19(21)17-10-5-8-14-6-1-3-9-16(14)17/h1-13,20H/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.603 kcal/mol

Physical Properties
Molecular Weight: 274.319 g/mol	logS: -5.47944	SlogP: 4.4415	Reactive groups: 1

Topological Properties
Globularity: 0.0605341	Sterimol/B1: 2.59237	Sterimol/B2: 3.10012	Sterimol/B3: 4.19801
Sterimol/B4: 7.15615	Sterimol/L: 13.7556

Surface and Volume Properties
Accessible surface: 495.26	Positive charged surface: 268.662	Negative charged surface: 216.241	Volume: 272.5
Hydrophobic surface: 444.685	Hydrophilic surface: 50.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.