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MMsINC code: MMs02372963

Type: Ionized
Formula: C₁₉H₂₂NO₃+

SMILES:

O(C)c1ccc2c(-c3cc(OC)cc4CC[NH+](C(C2)c34)C)c1O

InChI:

InChI=1/C19H21NO3/c1-20-7-6-12-8-13(22-2)10-14-17(12)15(20)9-11-4-5-16(23-3)19(21)18(11)14/h4-5,8,10,15,21H,6-7,9H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1119 kcal/mol

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -3.76487	SlogP: 1.83984	Reactive groups: 0

Topological Properties
Globularity: 0.0503519	Sterimol/B1: 2.06233	Sterimol/B2: 3.06817	Sterimol/B3: 3.49494
Sterimol/B4: 10.8047	Sterimol/L: 14.6049

Surface and Volume Properties
Accessible surface: 540.448	Positive charged surface: 442.684	Negative charged surface: 89.5706	Volume: 309.5
Hydrophobic surface: 463.172	Hydrophilic surface: 77.276

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

search links for this molecule:

Parent related molecule:

MMs02372962
NCID-ZINC01859101