MMsINC Database Search


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MMsINC code: MMs00861621

Type: Neutral
Formula: C₂₁H₁₄O₂

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H14O2/c22-21(20-11-5-9-16-7-3-4-10-19(16)20)23-18-13-12-15-6-1-2-8-17(15)14-18/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.608 kcal/mol

Physical Properties
Molecular Weight: 298.341 g/mol	logS: -7.2547	SlogP: 5.2122	Reactive groups: 0

Topological Properties
Globularity: 0.0636749	Sterimol/B1: 3.71715	Sterimol/B2: 4.29352	Sterimol/B3: 4.39877
Sterimol/B4: 5.59004	Sterimol/L: 16.9023

Surface and Volume Properties
Accessible surface: 543.521	Positive charged surface: 277.728	Negative charged surface: 243.466	Volume: 293.5
Hydrophobic surface: 522.493	Hydrophilic surface: 21.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.