MMsINC Database Search


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MMsINC code: MMs02432802

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

OC1(CCC2c3c(CCC12C)c1c(cc(O)cc1)cc3)C

InChI:

InChI=1/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3693 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -4.46464	SlogP: 4.12627	Reactive groups: 0

Topological Properties
Globularity: 0.0986748	Sterimol/B1: 2.14498	Sterimol/B2: 2.79997	Sterimol/B3: 5.29798
Sterimol/B4: 5.61676	Sterimol/L: 15.0773

Surface and Volume Properties
Accessible surface: 487.405	Positive charged surface: 316.983	Negative charged surface: 161.182	Volume: 283.875
Hydrophobic surface: 371.905	Hydrophilic surface: 115.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.