MMsINC Database Search


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MMsINC code: MMs00123087

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(C)=C(CC(OCC)=O)C1=O

InChI:

InChI=1/C18H23NO4/c1-5-19(6-2)13-8-9-14-12(4)15(11-17(20)22-7-3)18(21)23-16(14)10-13/h8-10H,5-7,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9645 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -4.31012	SlogP: 3.1785	Reactive groups: 1

Topological Properties
Globularity: 0.0623749	Sterimol/B1: 2.27248	Sterimol/B2: 2.3504	Sterimol/B3: 5.10689
Sterimol/B4: 6.48879	Sterimol/L: 17.4013

Surface and Volume Properties
Accessible surface: 582.795	Positive charged surface: 396.251	Negative charged surface: 186.544	Volume: 316.625
Hydrophobic surface: 418.666	Hydrophilic surface: 164.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.