MMsINC Database Search


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MMsINC code: MMs02468692

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O=C1c2c(cccc2)C(=O)CC1C(=O)C(C)(C)C

InChI:

InChI=1/C15H16O3/c1-15(2,3)14(18)11-8-12(16)9-6-4-5-7-10(9)13(11)17/h4-7,11H,8H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7743 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -2.72596	SlogP: 2.6871	Reactive groups: 0

Topological Properties
Globularity: 0.196123	Sterimol/B1: 2.06307	Sterimol/B2: 3.47439	Sterimol/B3: 5.05355
Sterimol/B4: 5.79604	Sterimol/L: 12.4398

Surface and Volume Properties
Accessible surface: 438.075	Positive charged surface: 250.777	Negative charged surface: 187.298	Volume: 239
Hydrophobic surface: 315.338	Hydrophilic surface: 122.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02468694
NCID-ZINC05500931