MMsINC Database Search


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MMsINC code: MMs01742965

Type: Ionized
Formula: C₁₅H₁₉O₅-

SMILES:

O(C)c1cc(ccc1OC)C1(CCC(O)CC1)C(=O)[O-]

InChI:

InChI=1/C15H20O5/c1-19-12-4-3-10(9-13(12)20-2)15(14(17)18)7-5-11(16)6-8-15/h3-4,9,11,16H,5-8H2,1-2H3,(H,17,18)/p-1/t11-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.346 kcal/mol

Physical Properties
Molecular Weight: 279.312 g/mol	logS: -2.27946	SlogP: 0.6264	Reactive groups: 0

Topological Properties
Globularity: 0.0844844	Sterimol/B1: 2.33736	Sterimol/B2: 2.97739	Sterimol/B3: 4.86361
Sterimol/B4: 7.13686	Sterimol/L: 14.8832

Surface and Volume Properties
Accessible surface: 496.052	Positive charged surface: 359.635	Negative charged surface: 136.417	Volume: 267.5
Hydrophobic surface: 374.355	Hydrophilic surface: 121.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01742964
IBS-ZINC00507757