MMsINC Database Search


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MMsINC code: MMs03547212

Type: Neutral
Formula: C₂₁H₁₄O

SMILES:

OCc1c2c3c4c(c1)cccc4ccc3cc1c2cccc1

InChI:

InChI=1/C21H14O/c22-12-17-11-15-6-3-5-13-8-9-16-10-14-4-1-2-7-18(14)20(17)21(16)19(13)15/h1-11,22H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.659 kcal/mol

Physical Properties
Molecular Weight: 282.342 g/mol	logS: -8.11892	SlogP: 5.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0307104	Sterimol/B1: 2.52782	Sterimol/B2: 3.16014	Sterimol/B3: 4.44456
Sterimol/B4: 7.07617	Sterimol/L: 14.0071

Surface and Volume Properties
Accessible surface: 484.082	Positive charged surface: 253.275	Negative charged surface: 193.402	Volume: 278.375
Hydrophobic surface: 428.898	Hydrophilic surface: 55.184

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.