MMsINC Database Search


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MMsINC code: MMs03145687

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

O1c2c(cccc2)C(=O)/C(=C\c2occc2)/C1c1ccccc1

InChI:

InChI=1/C20H14O3/c21-19-16-10-4-5-11-18(16)23-20(14-7-2-1-3-8-14)17(19)13-15-9-6-12-22-15/h1-13,20H/b17-13-/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.277 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -5.69179	SlogP: 4.7751	Reactive groups: 1

Topological Properties
Globularity: 0.131178	Sterimol/B1: 2.47073	Sterimol/B2: 2.62905	Sterimol/B3: 4.97646
Sterimol/B4: 7.92348	Sterimol/L: 14.4148

Surface and Volume Properties
Accessible surface: 510.757	Positive charged surface: 256.77	Negative charged surface: 253.987	Volume: 288.25
Hydrophobic surface: 462.376	Hydrophilic surface: 48.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.