MMsINC Database Search


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MMsINC code: MMs01799428

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1C(c2c(cccc2)C1=O)CC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H16O3/c1-11-7-8-13(9-12(11)2)16(19)10-17-14-5-3-4-6-15(14)18(20)21-17/h3-9,17H,10H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7202 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.81802	SlogP: 3.88344	Reactive groups: 0

Topological Properties
Globularity: 0.0448415	Sterimol/B1: 2.63726	Sterimol/B2: 3.07585	Sterimol/B3: 3.88474
Sterimol/B4: 5.85318	Sterimol/L: 16.0103

Surface and Volume Properties
Accessible surface: 519.072	Positive charged surface: 286.422	Negative charged surface: 232.649	Volume: 274.625
Hydrophobic surface: 426.3	Hydrophilic surface: 92.772

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.