MMsINC Database Search


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MMsINC code: MMs02437256

Type: Ionized
Formula: C₁₁H₁₇O₅S-

SMILES:

S(OC1CCC2CC1(CCC2)C(=O)[O-])(=O)(=O)C

InChI:

InChI=1/C11H18O5S/c1-17(14,15)16-9-5-4-8-3-2-6-11(9,7-8)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/p-1/t8-,9+,11+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4892 kcal/mol

Physical Properties
Molecular Weight: 261.318 g/mol	logS: -2.36858	SlogP: 0.0515	Reactive groups: 0

Topological Properties
Globularity: 0.270195	Sterimol/B1: 3.98872	Sterimol/B2: 4.00073	Sterimol/B3: 4.18837
Sterimol/B4: 4.41679	Sterimol/L: 11.4709

Surface and Volume Properties
Accessible surface: 412.329	Positive charged surface: 246.922	Negative charged surface: 165.408	Volume: 223.625
Hydrophobic surface: 283.469	Hydrophilic surface: 128.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02437255
NCID-ZINC05080669