MMsINC Database Search


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MMsINC code: MMs01749425

Type: Ionized
Formula: C₁₅H₁₈NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(CC)C(=O)[O-])cc1)C

InChI:

InChI=1/C15H19NO5/c1-3-10(14(18)19)6-9-13(17)16-12-7-4-11(5-8-12)15(20)21-2/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,16,17)(H,18,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2641 kcal/mol

Physical Properties
Molecular Weight: 292.311 g/mol	logS: -2.90759	SlogP: 0.968	Reactive groups: 0

Topological Properties
Globularity: 0.0420361	Sterimol/B1: 2.15043	Sterimol/B2: 3.49518	Sterimol/B3: 5.06029
Sterimol/B4: 5.09254	Sterimol/L: 17.3926

Surface and Volume Properties
Accessible surface: 532.994	Positive charged surface: 343.122	Negative charged surface: 189.872	Volume: 275.5
Hydrophobic surface: 384.078	Hydrophilic surface: 148.916

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:

MMs01749424
IBS-ZINC00535943