MMsINC Database Search


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MMsINC code: MMs02175752

Type: Ionized
Formula: C₁₅H₂₄NO₂+

SMILES:

O(C)c1cc2c(cc1O)C([NH+](CC2)C)CC(C)C

InChI:

InChI=1/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3554 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -2.66366	SlogP: 1.65427	Reactive groups: 0

Topological Properties
Globularity: 0.1928	Sterimol/B1: 2.12813	Sterimol/B2: 3.68985	Sterimol/B3: 4.18689
Sterimol/B4: 7.91402	Sterimol/L: 12.9516

Surface and Volume Properties
Accessible surface: 487.8	Positive charged surface: 392.647	Negative charged surface: 95.1531	Volume: 270.125
Hydrophobic surface: 375.939	Hydrophilic surface: 111.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02175751
MDPI-ZINC01531503