MMsINC Database Search


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MMsINC code: MMs02859130

Type: Neutral
Formula: C₂₁H₁₆O₂

SMILES:

OC1c2c3c(c4c(c5c(cc4)cccc5)cc3ccc2C)C1O

InChI:

InChI=1/C21H16O2/c1-11-6-7-13-10-16-14-5-3-2-4-12(14)8-9-15(16)19-18(13)17(11)20(22)21(19)23/h2-10,20-23H,1H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.697 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -7.18332	SlogP: 4.72602	Reactive groups: 0

Topological Properties
Globularity: 0.0183874	Sterimol/B1: 2.88707	Sterimol/B2: 2.97564	Sterimol/B3: 4.03831
Sterimol/B4: 6.05209	Sterimol/L: 15.1835

Surface and Volume Properties
Accessible surface: 518.509	Positive charged surface: 275.735	Negative charged surface: 209.893	Volume: 295.875
Hydrophobic surface: 433.779	Hydrophilic surface: 84.73

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: 0

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Ions/Tautomers related molecules: no related molecules available.