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MMsINC code: MMs00891569

Type: Ionized
Formula: C₁₈H₃₀NO₃+

SMILES:

O1CC[NH+](CC1)CCC(O)(C)c1ccc(OCCCC)cc1

InChI:

InChI=1/C18H29NO3/c1-3-4-13-22-17-7-5-16(6-8-17)18(2,20)9-10-19-11-14-21-15-12-19/h5-8,20H,3-4,9-15H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.312 kcal/mol

Physical Properties
Molecular Weight: 308.442 g/mol	logS: -2.94444	SlogP: 1.6897	Reactive groups: 0

Topological Properties
Globularity: 0.0340389	Sterimol/B1: 3.15713	Sterimol/B2: 3.3338	Sterimol/B3: 3.85391
Sterimol/B4: 6.34951	Sterimol/L: 19.9437

Surface and Volume Properties
Accessible surface: 623.529	Positive charged surface: 495.553	Negative charged surface: 127.976	Volume: 333
Hydrophobic surface: 513.673	Hydrophilic surface: 109.856

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

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Parent related molecule:

MMs00891568
CHEMDIV-ZINC02922675