MMsINC Database Search


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MMsINC code: MMs02431726

Type: Neutral
Formula: C₁₀H₁₆O₃

SMILES:

OC1CC2CCC1(C)C2C(OC)=O

InChI:

InChI=1/C10H16O3/c1-10-4-3-6(5-7(10)11)8(10)9(12)13-2/h6-8,11H,3-5H2,1-2H3/t6-,7+,8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8004 kcal/mol

Physical Properties
Molecular Weight: 184.235 g/mol	logS: -1.12352	SlogP: 0.9565	Reactive groups: 0

Topological Properties
Globularity: 0.312803	Sterimol/B1: 1.969	Sterimol/B2: 3.32352	Sterimol/B3: 4.34976
Sterimol/B4: 6.10458	Sterimol/L: 10.7251

Surface and Volume Properties
Accessible surface: 375.309	Positive charged surface: 297.048	Negative charged surface: 78.2606	Volume: 182.375
Hydrophobic surface: 291.582	Hydrophilic surface: 83.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.