MMsINC Database Search


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MMsINC code: MMs02422716

Type: Neutral
Formula: C₁₉H₁₄O₂

SMILES:

Oc1ccccc1\C=C/C(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H14O2/c20-18-8-4-3-6-15(18)11-12-19(21)17-10-9-14-5-1-2-7-16(14)13-17/h1-13,20H/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.082 kcal/mol

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

Topological Properties
Globularity: 0.0312806	Sterimol/B1: 3.16377	Sterimol/B2: 3.34439	Sterimol/B3: 3.81306
Sterimol/B4: 4.75565	Sterimol/L: 15.8324

Surface and Volume Properties
Accessible surface: 513.248	Positive charged surface: 270.377	Negative charged surface: 230.996	Volume: 271.5
Hydrophobic surface: 455.108	Hydrophilic surface: 58.14

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.