MMsINC Database Search


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MMsINC code: MMs03523233

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

OC1C=Cc2c(c3c(c4c(cc3)cccc4)c(c2)C)C1O

InChI:

InChI=1/C19H16O2/c1-11-10-13-7-9-16(20)19(21)18(13)15-8-6-12-4-2-3-5-14(12)17(11)15/h2-10,16,19-21H,1H3/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.507 kcal/mol

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

Topological Properties
Globularity: 0.0378457	Sterimol/B1: 2.24955	Sterimol/B2: 2.67367	Sterimol/B3: 3.37407
Sterimol/B4: 7.73294	Sterimol/L: 14.0668

Surface and Volume Properties
Accessible surface: 483.67	Positive charged surface: 285.901	Negative charged surface: 178.874	Volume: 272.25
Hydrophobic surface: 395.121	Hydrophilic surface: 88.549

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.