MMsINC Database Search


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MMsINC code: MMs00044579

Type: Neutral
Formula: C₁₆H₁₀O₃

SMILES:

Oc1ccccc1C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H10O3/c17-14-8-4-1-5-10(14)9-13-15(18)11-6-2-3-7-12(11)16(13)19/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1756 kcal/mol

Physical Properties
Molecular Weight: 250.253 g/mol	logS: -4.0649	SlogP: 2.8548	Reactive groups: 1

Topological Properties
Globularity: 0.0449684	Sterimol/B1: 2.21025	Sterimol/B2: 2.47266	Sterimol/B3: 3.91363
Sterimol/B4: 6.19473	Sterimol/L: 14.2029

Surface and Volume Properties
Accessible surface: 450.902	Positive charged surface: 245.056	Negative charged surface: 205.846	Volume: 233.875
Hydrophobic surface: 339.952	Hydrophilic surface: 110.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.