MMsINC Database Search


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MMsINC code: MMs01309778

Type: Ionized
Formula: C₁₅H₂₀NO₅-

SMILES:

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

InChI:

InChI=1/C15H21NO5/c1-10(2)8-20-12-5-4-6-13(7-12)21-9-14(17)16-11(3)15(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8614 kcal/mol

Physical Properties
Molecular Weight: 294.327 g/mol	logS: -2.97246	SlogP: 0.3548	Reactive groups: 0

Topological Properties
Globularity: 0.0195588	Sterimol/B1: 2.23803	Sterimol/B2: 2.59226	Sterimol/B3: 3.47642
Sterimol/B4: 7.02645	Sterimol/L: 19.693

Surface and Volume Properties
Accessible surface: 587.043	Positive charged surface: 367.044	Negative charged surface: 219.999	Volume: 288.375
Hydrophobic surface: 392.494	Hydrophilic surface: 194.549

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:

MMs01309777
ENAMINE-ZINC03215686