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MMsINC code: MMs02271654

Type: Ionized
Formula: C₁₆H₂₀NO₃+

SMILES:

O(C)c1cc2C34C([NH+](CC3)Cc2cc1O)CC(O)C=C4

InChI:

InChI=1/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1/t11-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4931 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -1.85786	SlogP: 0.3966	Reactive groups: 0

Topological Properties
Globularity: 0.267041	Sterimol/B1: 3.30773	Sterimol/B2: 3.76113	Sterimol/B3: 4.20507
Sterimol/B4: 6.55653	Sterimol/L: 12.2363

Surface and Volume Properties
Accessible surface: 480.713	Positive charged surface: 387.116	Negative charged surface: 93.597	Volume: 265.25
Hydrophobic surface: 340.823	Hydrophilic surface: 139.89

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02271653
NCID-ZINC01624687