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MMsINC code: MMs00841622

Type: Ionized
Formula: C₁₈H₂₂NO₄-

SMILES:

O(C)c1ccc(cc1)CNC(=O)C1CC(C)=C(CC1C(=O)[O-])C

InChI:

InChI=1/C18H23NO4/c1-11-8-15(16(18(21)22)9-12(11)2)17(20)19-10-13-4-6-14(23-3)7-5-13/h4-7,15-16H,8-10H2,1-3H3,(H,19,20)(H,21,22)/p-1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4238 kcal/mol

Physical Properties
Molecular Weight: 316.377 g/mol	logS: -2.42994	SlogP: 1.6903	Reactive groups: 0

Topological Properties
Globularity: 0.0757541	Sterimol/B1: 2.10271	Sterimol/B2: 3.55183	Sterimol/B3: 3.90735
Sterimol/B4: 7.97933	Sterimol/L: 16.9208

Surface and Volume Properties
Accessible surface: 572.614	Positive charged surface: 389.229	Negative charged surface: 183.384	Volume: 313.25
Hydrophobic surface: 468.323	Hydrophilic surface: 104.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00841621
CHEMDIV-ZINC00215236