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MMsINC code: MMs01075338

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(CC(=O)NC(Cc1ccccc1)C(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C18H19NO4/c1-13-6-5-9-15(10-13)23-12-17(20)19-16(18(21)22)11-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1147 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -4.16741	SlogP: 0.85119	Reactive groups: 0

Topological Properties
Globularity: 0.0734164	Sterimol/B1: 2.47872	Sterimol/B2: 4.36037	Sterimol/B3: 4.66305
Sterimol/B4: 7.28253	Sterimol/L: 15.221

Surface and Volume Properties
Accessible surface: 585.926	Positive charged surface: 327.673	Negative charged surface: 258.253	Volume: 306
Hydrophobic surface: 462.958	Hydrophilic surface: 122.968

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:

MMs01075337
CHEMSTAR-ZINC00484718