MMsINC Database Search


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MMsINC code: MMs02334123

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O=C1c2c(-c3c1cccc3)c(ccc2)C(OCC(CC)C)=O

InChI:

InChI=1/C19H18O3/c1-3-12(2)11-22-19(21)16-10-6-9-15-17(16)13-7-4-5-8-14(13)18(15)20/h4-10,12H,3,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6491 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.86627	SlogP: 4.1009	Reactive groups: 0

Topological Properties
Globularity: 0.0312081	Sterimol/B1: 2.5395	Sterimol/B2: 4.07147	Sterimol/B3: 4.55241
Sterimol/B4: 6.96356	Sterimol/L: 15.613

Surface and Volume Properties
Accessible surface: 542.931	Positive charged surface: 316.57	Negative charged surface: 215.6	Volume: 292.625
Hydrophobic surface: 431.779	Hydrophilic surface: 111.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.