MMsINC Database Search


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MMsINC code: MMs02253428

Type: Neutral
Formula: C₂₁H₁₄O

SMILES:

O=C(c1c2c(c3c(cc2)cccc3)ccc1)c1ccccc1

InChI:

InChI=1/C21H14O/c22-21(16-8-2-1-3-9-16)20-12-6-11-18-17-10-5-4-7-15(17)13-14-19(18)20/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.908 kcal/mol

Physical Properties
Molecular Weight: 282.342 g/mol	logS: -7.21345	SlogP: 5.224	Reactive groups: 0

Topological Properties
Globularity: 0.102086	Sterimol/B1: 3.03102	Sterimol/B2: 3.3583	Sterimol/B3: 5.35063
Sterimol/B4: 7.06311	Sterimol/L: 14.7591

Surface and Volume Properties
Accessible surface: 513.411	Positive charged surface: 245.173	Negative charged surface: 249.965	Volume: 287
Hydrophobic surface: 481.435	Hydrophilic surface: 31.976

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.