MMsINC Database Search


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MMsINC code: MMs03269754

Type: Neutral
Formula: C₁₅H₂₄O₃

SMILES:

OC(=O)C=1CCC(CC=1)C(CC(=O)CC(C)C)C

InChI:

InChI=1/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3922 kcal/mol

Physical Properties
Molecular Weight: 252.354 g/mol	logS: -3.40275	SlogP: 3.4389	Reactive groups: 1

Topological Properties
Globularity: 0.0354126	Sterimol/B1: 2.79082	Sterimol/B2: 3.12399	Sterimol/B3: 3.17501
Sterimol/B4: 5.108	Sterimol/L: 17.0955

Surface and Volume Properties
Accessible surface: 508.359	Positive charged surface: 354.115	Negative charged surface: 154.245	Volume: 266.625
Hydrophobic surface: 324.328	Hydrophilic surface: 184.031

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

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

MMs03269755
PUBCHEM-ZINC05440586