MMsINC Database Search


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MMsINC code: MMs03378599

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

OC1C=Cc2c(ccc3c2c(c2c(c3)cccc2)C)C1O

InChI:

InChI=1/C19H16O2/c1-11-14-5-3-2-4-12(14)10-13-6-7-16-15(18(11)13)8-9-17(20)19(16)21/h2-10,17,19-21H,1H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.817 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -5.81126	SlogP: 3.81802	Reactive groups: 0

Topological Properties
Globularity: 0.0432181	Sterimol/B1: 2.08323	Sterimol/B2: 3.30884	Sterimol/B3: 3.33939
Sterimol/B4: 7.38112	Sterimol/L: 14.2087

Surface and Volume Properties
Accessible surface: 481.631	Positive charged surface: 281.521	Negative charged surface: 180.423	Volume: 271.5
Hydrophobic surface: 379.216	Hydrophilic surface: 102.415

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.