MMsINC Database Search


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MMsINC code: MMs01073339

Type: Neutral
Formula: C₁₆H₁₀O₃

SMILES:

Oc1ccc(cc1)C=C1C(=O)c2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9801 kcal/mol

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

Topological Properties
Globularity: 0.0283927	Sterimol/B1: 2.75835	Sterimol/B2: 2.85282	Sterimol/B3: 3.76455
Sterimol/B4: 4.92989	Sterimol/L: 14.8552

Surface and Volume Properties
Accessible surface: 455.576	Positive charged surface: 245.031	Negative charged surface: 210.545	Volume: 233.25
Hydrophobic surface: 336.622	Hydrophilic surface: 118.954

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.