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MMsINC code: MMs02211587

Type: Ionized
Formula: C₁₈H₂₄NO₄-

SMILES:

O(C)c1ccc(cc1C)C(NC(=O)C1CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C18H25NO4/c1-12-10-14(8-9-16(12)23-2)15(11-17(20)21)19-18(22)13-6-4-3-5-7-13/h8-10,13,15H,3-7,11H2,1-2H3,(H,19,22)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6519 kcal/mol

Physical Properties
Molecular Weight: 318.393 g/mol	logS: -3.73459	SlogP: 1.97672	Reactive groups: 0

Topological Properties
Globularity: 0.105305	Sterimol/B1: 2.25625	Sterimol/B2: 2.4527	Sterimol/B3: 5.65918
Sterimol/B4: 8.55936	Sterimol/L: 15.9669

Surface and Volume Properties
Accessible surface: 593.003	Positive charged surface: 414.901	Negative charged surface: 178.101	Volume: 318.75
Hydrophobic surface: 470.377	Hydrophilic surface: 122.626

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

MMs02211586
NANOSIN-ZINC04748860