MMsINC Database Search


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MMsINC code: MMs00888716

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C(N(C(C)C1CC1)c1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C15H19NO3/c1-11(12-7-8-12)16(13-5-3-2-4-6-13)14(17)9-10-15(18)19/h2-6,11-12H,7-10H2,1H3,(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)=60.0078 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -2.45703	SlogP: 1.3482	Reactive groups: 0

Topological Properties
Globularity: 0.128004	Sterimol/B1: 2.27995	Sterimol/B2: 3.8142	Sterimol/B3: 4.87879
Sterimol/B4: 6.54834	Sterimol/L: 14.2392

Surface and Volume Properties
Accessible surface: 496.951	Positive charged surface: 286.715	Negative charged surface: 210.236	Volume: 262.875
Hydrophobic surface: 331.3	Hydrophilic surface: 165.651

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00888715
CHEMDIV-ZINC02897134