MMsINC Database Search


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MMsINC code: MMs00769014

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc1c2cccc1OCC

InChI:

InChI=1/C19H18O3/c1-2-21-17-9-5-8-14-13(17)10-11-15-12-6-3-4-7-16(12)19(20)22-18(14)15/h5,8-11H,2-4,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8968 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -6.30222	SlogP: 4.4851	Reactive groups: 0

Topological Properties
Globularity: 0.0171873	Sterimol/B1: 2.24834	Sterimol/B2: 2.94314	Sterimol/B3: 2.96745
Sterimol/B4: 7.04944	Sterimol/L: 16.4826

Surface and Volume Properties
Accessible surface: 528.179	Positive charged surface: 345.177	Negative charged surface: 172.184	Volume: 287.625
Hydrophobic surface: 449.913	Hydrophilic surface: 78.266

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

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.