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MMsINC code: MMs01084737

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

OC(=O)c1c2c(c3c(cccc3)c1CC)cccc2

InChI:

InChI=1/C17H14O2/c1-2-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16(11)17(18)19/h3-10H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5127 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -6.09918	SlogP: 4.25357	Reactive groups: 0

Topological Properties
Globularity: 0.0701623	Sterimol/B1: 2.04982	Sterimol/B2: 4.18077	Sterimol/B3: 4.35773
Sterimol/B4: 7.56894	Sterimol/L: 11.8716

Surface and Volume Properties
Accessible surface: 449.877	Positive charged surface: 224.39	Negative charged surface: 205.619	Volume: 247.375
Hydrophobic surface: 353.818	Hydrophilic surface: 96.059

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01084738
CHEMSTAR-ZINC03157116