MMsINC Database Search


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MMsINC code: MMs02417013

Type: Neutral
Formula: C₁₁H₁₈O₄

SMILES:

OC1C2C(CCCC2C(O)=O)C(O)CC1

InChI:

InChI=1/C11H18O4/c12-8-4-5-9(13)10-6(8)2-1-3-7(10)11(14)15/h6-10,12-13H,1-5H2,(H,14,15)/t6-,7-,8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8012 kcal/mol

Physical Properties
Molecular Weight: 214.261 g/mol	logS: -0.71042	SlogP: 0.6191	Reactive groups: 0

Topological Properties
Globularity: 0.26384	Sterimol/B1: 2.11098	Sterimol/B2: 3.31225	Sterimol/B3: 3.73714
Sterimol/B4: 6.14414	Sterimol/L: 11.2591

Surface and Volume Properties
Accessible surface: 380.502	Positive charged surface: 293.804	Negative charged surface: 86.6983	Volume: 198
Hydrophobic surface: 228.399	Hydrophilic surface: 152.103

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02417014
NCID-ZINC04934199