MMsINC Database Search


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MMsINC code: MMs03547105

Type: Neutral
Formula: C₂₀H₁₄O₂

SMILES:

OC1C=C2c3c(c4c(cc3-c3c2cccc3)cccc4)C1O

InChI:

InChI=1/C20H14O2/c21-17-10-16-14-8-4-3-7-13(14)15-9-11-5-1-2-6-12(11)19(18(15)16)20(17)22/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)=108.355 kcal/mol

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

Topological Properties
Globularity: 0.0482346	Sterimol/B1: 2.9554	Sterimol/B2: 3.3998	Sterimol/B3: 3.64812
Sterimol/B4: 7.59693	Sterimol/L: 14.285

Surface and Volume Properties
Accessible surface: 499.521	Positive charged surface: 267.754	Negative charged surface: 209.59	Volume: 274.125
Hydrophobic surface: 397.26	Hydrophilic surface: 102.261

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.