MMsINC Database Search


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MMsINC code: MMs03027828

Type: Ionized
Formula: C₁₄H₁₈NO₃+

SMILES:

O(C)c1cc2CC[NH+](C3CCC(=O)c(c23)c1O)C

InChI:

InChI=1/C14H17NO3/c1-15-6-5-8-7-11(18-2)14(17)13-10(16)4-3-9(15)12(8)13/h7,9,17H,3-6H2,1-2H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1435 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -1.64168	SlogP: 0.58467	Reactive groups: 0

Topological Properties
Globularity: 0.0556038	Sterimol/B1: 2.99033	Sterimol/B2: 3.02508	Sterimol/B3: 3.50346
Sterimol/B4: 6.63792	Sterimol/L: 13.1145

Surface and Volume Properties
Accessible surface: 444.098	Positive charged surface: 357.544	Negative charged surface: 86.5542	Volume: 240.125
Hydrophobic surface: 334.72	Hydrophilic surface: 109.378

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

MMs03027827
PUBCHEM-ZINC03631762