MMsINC Database Search


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MMsINC code: MMs01080592

Type: Ionized
Formula: C₁₉H₂₂NO₃+

SMILES:

O(CC[NH+](CC)CC)c1cc2c(-c3c(cc(O)cc3)C2=O)cc1

InChI:

InChI=1/C19H21NO3/c1-3-20(4-2)9-10-23-14-6-8-16-15-7-5-13(21)11-17(15)19(22)18(16)12-14/h5-8,11-12,21H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1555 kcal/mol

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -4.45492	SlogP: 1.9071	Reactive groups: 0

Topological Properties
Globularity: 0.0414042	Sterimol/B1: 2.53041	Sterimol/B2: 3.07498	Sterimol/B3: 5.09191
Sterimol/B4: 5.78715	Sterimol/L: 17.7174

Surface and Volume Properties
Accessible surface: 580.599	Positive charged surface: 379.037	Negative charged surface: 191.24	Volume: 316
Hydrophobic surface: 429.608	Hydrophilic surface: 150.991

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

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Parent related molecule:

MMs01080591
CHEMSTAR-ZINC02231796