MMsINC Database Search


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MMsINC code: MMs02371749

Type: Neutral
Formula: C₁₅H₂₄O₄

SMILES:

OC(=O)C12CC(CCC1C(C(O)=O)(C)C)(CCC2)C

InChI:

InChI=1/C15H24O4/c1-13(2,11(16)17)10-5-8-14(3)6-4-7-15(10,9-14)12(18)19/h10H,4-9H2,1-3H3,(H,16,17)(H,18,19)/t10-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.271 kcal/mol

Physical Properties
Molecular Weight: 268.353 g/mol	logS: -3.24215	SlogP: 3.1585	Reactive groups: 0

Topological Properties
Globularity: 0.412371	Sterimol/B1: 2.1284	Sterimol/B2: 3.66532	Sterimol/B3: 5.35535
Sterimol/B4: 5.93519	Sterimol/L: 10.4861

Surface and Volume Properties
Accessible surface: 436.295	Positive charged surface: 302.828	Negative charged surface: 133.467	Volume: 254.5
Hydrophobic surface: 261.11	Hydrophilic surface: 175.185

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02371750
NCID-ZINC01854936