MMsINC Database Search


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MMsINC code: MMs03524135

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

OC1c2cc(ccc2-c2c(c3CCc4c3c(c2)ccc4)C1O)C

InChI:

InChI=1/C21H18O2/c1-11-5-7-14-16-10-13-4-2-3-12-6-8-15(18(12)13)19(16)21(23)20(22)17(14)9-11/h2-5,7,9-10,20-23H,6,8H2,1H3/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.327 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -6.69974	SlogP: 4.18516	Reactive groups: 0

Topological Properties
Globularity: 0.035293	Sterimol/B1: 2.88739	Sterimol/B2: 3.74305	Sterimol/B3: 4.564
Sterimol/B4: 5.89532	Sterimol/L: 15.224

Surface and Volume Properties
Accessible surface: 523.246	Positive charged surface: 321.463	Negative charged surface: 182.775	Volume: 296.875
Hydrophobic surface: 451.763	Hydrophilic surface: 71.483

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.