MMsINC Database Search


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MMsINC code: MMs00806472

Type: Ionized
Formula: C₁₈H₂₈NO₃+

SMILES:

O1C(C[NH+](CC1C)CCCCOc1ccccc1C(=O)C)C

InChI:

InChI=1/C18H27NO3/c1-14-12-19(13-15(2)22-14)10-6-7-11-21-18-9-5-4-8-17(18)16(3)20/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0746 kcal/mol

Physical Properties
Molecular Weight: 306.426 g/mol	logS: -2.97047	SlogP: 1.7403	Reactive groups: 0

Topological Properties
Globularity: 0.0793685	Sterimol/B1: 2.88	Sterimol/B2: 3.45961	Sterimol/B3: 4.67695
Sterimol/B4: 6.39053	Sterimol/L: 17.192

Surface and Volume Properties
Accessible surface: 613.68	Positive charged surface: 445.727	Negative charged surface: 167.953	Volume: 328.75
Hydrophobic surface: 515.578	Hydrophilic surface: 98.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00806471
CHEMBRIDGE-ZINC04868499