MMsINC Database Search


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MMsINC code: MMs03547825

Type: Neutral
Formula: C₂₀H₁₄O₂

SMILES:

OC1C=C2c3c(cccc3-c3c2cc2c(c3)cccc2)C1O

InChI:

InChI=1/C20H14O2/c21-18-10-17-16-9-12-5-2-1-4-11(12)8-15(16)13-6-3-7-14(19(13)17)20(18)22/h1-10,18,20-22H/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.711 kcal/mol

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

Topological Properties
Globularity: 0.0355347	Sterimol/B1: 3.47749	Sterimol/B2: 3.51456	Sterimol/B3: 4.77248
Sterimol/B4: 5.10958	Sterimol/L: 14.1918

Surface and Volume Properties
Accessible surface: 501.706	Positive charged surface: 273.067	Negative charged surface: 206.826	Volume: 276.125
Hydrophobic surface: 400.489	Hydrophilic surface: 101.217

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.