MMsINC Database Search


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MMsINC code: MMs02211172

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

OC1C2CC[NH+](CC2)C1C(O)c1ccccc1

InChI:

InChI=1/C14H19NO2/c16-13(10-4-2-1-3-5-10)12-14(17)11-6-8-15(12)9-7-11/h1-5,11-14,16-17H,6-9H2/p+1/t12-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6909 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -1.60441	SlogP: -0.1465	Reactive groups: 0

Topological Properties
Globularity: 0.22774	Sterimol/B1: 3.22076	Sterimol/B2: 3.48978	Sterimol/B3: 3.9224
Sterimol/B4: 5.11519	Sterimol/L: 12.3187

Surface and Volume Properties
Accessible surface: 437.789	Positive charged surface: 325.137	Negative charged surface: 112.651	Volume: 239.25
Hydrophobic surface: 352.296	Hydrophilic surface: 85.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02211171
NANOSIN-ZINC04747168