MMsINC Database Search


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MMsINC code: MMs01737017

Type: Neutral
Formula: C₁₈H₂₈NO₄+

SMILES:

O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(O)C(C)C)c2OC

InChI:

InChI=1/C18H28NO4/c1-11(2)14(20)9-13-16-12(6-7-19(13,3)4)8-15-17(18(16)21-5)23-10-22-15/h8,11,13-14,20H,6-7,9-10H2,1-5H3/q+1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.803 kcal/mol

Physical Properties
Molecular Weight: 322.425 g/mol	logS: -2.04528	SlogP: 2.59997	Reactive groups: 0

Topological Properties
Globularity: 0.137419	Sterimol/B1: 3.08235	Sterimol/B2: 3.97595	Sterimol/B3: 4.07762
Sterimol/B4: 6.19218	Sterimol/L: 13.8996

Surface and Volume Properties
Accessible surface: 525.335	Positive charged surface: 422.324	Negative charged surface: 103.011	Volume: 319.125
Hydrophobic surface: 382.406	Hydrophilic surface: 142.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.