MMsINC Database Search


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MMsINC code: MMs02900331

Type: Ionized
Formula: C₁₈H₂₆NO₅S-

SMILES:

S(Cc1ccc(OC)cc1)C(C(NC(OC(C)(C)C)=O)C(=O)[O-])(C)C

InChI:

InChI=1/C18H27NO5S/c1-17(2,3)24-16(22)19-14(15(20)21)18(4,5)25-11-12-7-9-13(23-6)10-8-12/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8216 kcal/mol

Physical Properties
Molecular Weight: 368.474 g/mol	logS: -4.54243	SlogP: 2.6166	Reactive groups: 0

Topological Properties
Globularity: 0.0483225	Sterimol/B1: 2.12755	Sterimol/B2: 3.05593	Sterimol/B3: 5.01853
Sterimol/B4: 7.24658	Sterimol/L: 20.4244

Surface and Volume Properties
Accessible surface: 656.983	Positive charged surface: 423.988	Negative charged surface: 232.995	Volume: 362.875
Hydrophobic surface: 451.367	Hydrophilic surface: 205.616

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02900330
PUBCHEM-ZINC02555038