MMsINC Database Search


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MMsINC code: MMs02851008

Type: Neutral
Formula: C₂₀H₁₄O₂

SMILES:

OC1C=C2c3c(ccc4c3c(-c3c2cccc3)ccc4)C1O

InChI:

InChI=1/C20H14O2/c21-17-10-16-13-6-2-1-5-12(13)14-7-3-4-11-8-9-15(20(17)22)19(16)18(11)14/h1-10,17,20-22H/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.063 kcal/mol

Physical Properties
Molecular Weight: 286.33 g/mol	logS: -6.01783	SlogP: 3.57259	Reactive groups: 0

Topological Properties
Globularity: 0.069195	Sterimol/B1: 3.34942	Sterimol/B2: 3.56282	Sterimol/B3: 3.89394
Sterimol/B4: 8.05923	Sterimol/L: 11.9999

Surface and Volume Properties
Accessible surface: 480.916	Positive charged surface: 261.466	Negative charged surface: 198.235	Volume: 274.875
Hydrophobic surface: 378.794	Hydrophilic surface: 102.122

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

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.