MMsINC Database Search


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MMsINC code: MMs00136327

Type: Ionized
Formula: C₁₇H₂₀NO₃-

SMILES:

O(C)c1ccc(cc1)-c1n(CCC)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C17H21NO3/c1-3-12-18-14(7-11-17(19)20)6-10-16(18)13-4-8-15(21-2)9-5-13/h4-6,8-10H,3,7,11-12H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3756 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -3.02281	SlogP: 2.52257	Reactive groups: 0

Topological Properties
Globularity: 0.0816567	Sterimol/B1: 2.188	Sterimol/B2: 3.06559	Sterimol/B3: 4.07414
Sterimol/B4: 8.20009	Sterimol/L: 17.1228

Surface and Volume Properties
Accessible surface: 549.386	Positive charged surface: 358.309	Negative charged surface: 191.077	Volume: 291.5
Hydrophobic surface: 418.509	Hydrophilic surface: 130.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00136326
ASINEX-ZINC00469910