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MMsINC code: MMs00932387

Type: Ionized
Formula: C₁₈H₂₂NO₄-

SMILES:

O(C)c1ccc(cc1)C1N(C2CCCCC2)C(=O)CC1C(=O)[O-]

InChI:

InChI=1/C18H23NO4/c1-23-14-9-7-12(8-10-14)17-15(18(21)22)11-16(20)19(17)13-5-3-2-4-6-13/h7-10,13,15,17H,2-6,11H2,1H3,(H,21,22)/p-1/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8904 kcal/mol

Physical Properties
Molecular Weight: 316.377 g/mol	logS: -2.99007	SlogP: 1.7629	Reactive groups: 0

Topological Properties
Globularity: 0.186626	Sterimol/B1: 2.70642	Sterimol/B2: 3.04216	Sterimol/B3: 4.54489
Sterimol/B4: 9.23548	Sterimol/L: 13.5447

Surface and Volume Properties
Accessible surface: 551.811	Positive charged surface: 375.814	Negative charged surface: 175.997	Volume: 308.5
Hydrophobic surface: 434.91	Hydrophilic surface: 116.901

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

MMs00932386
CHEMDIV-ZINC04197239