MMsINC Database Search


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MMsINC code: MMs00633479

Type: Ionized
Formula: C₁₅H₂₀NO₃-

SMILES:

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

InChI:

InChI=1/C15H21NO3/c1-4-11-5-7-12(8-6-11)14(17)16-13(15(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5768 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -4.33586	SlogP: 1.14337	Reactive groups: 0

Topological Properties
Globularity: 0.106719	Sterimol/B1: 3.09991	Sterimol/B2: 3.3112	Sterimol/B3: 4.75609
Sterimol/B4: 6.37417	Sterimol/L: 14.8117

Surface and Volume Properties
Accessible surface: 518.925	Positive charged surface: 315.776	Negative charged surface: 203.149	Volume: 269
Hydrophobic surface: 352.293	Hydrophilic surface: 166.632

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

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Parent related molecule:

MMs00633478
CHEMBRIDGE-ZINC00611594