MMsINC Database Search


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MMsINC code: MMs02012560

Type: Ionized
Formula: C₁₅H₂₀NO₅-

SMILES:

O(CC(=O)NC(CC(C)C)C(=O)[O-])c1cc(OC)ccc1

InChI:

InChI=1/C15H21NO5/c1-10(2)7-13(15(18)19)16-14(17)9-21-12-6-4-5-11(8-12)20-3/h4-6,8,10,13H,7,9H2,1-3H3,(H,16,17)(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9715 kcal/mol

Physical Properties
Molecular Weight: 294.327 g/mol	logS: -3.47392	SlogP: 0.3548	Reactive groups: 0

Topological Properties
Globularity: 0.0530676	Sterimol/B1: 2.42004	Sterimol/B2: 2.6385	Sterimol/B3: 4.83435
Sterimol/B4: 7.07809	Sterimol/L: 16.2512

Surface and Volume Properties
Accessible surface: 566.674	Positive charged surface: 368.446	Negative charged surface: 198.228	Volume: 287.5
Hydrophobic surface: 396.441	Hydrophilic surface: 170.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02012559
IFLAB-ZINC04071641