MMsINC Database Search


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MMsINC code: MMs03140645

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(c1ccc(NC(=O)CC(CC(=O)[O-])C)cc1)c1ccccc1

InChI:

InChI=1/C18H19NO4/c1-13(12-18(21)22)11-17(20)19-14-7-9-16(10-8-14)23-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7058 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -4.1068	SlogP: 2.5836	Reactive groups: 0

Topological Properties
Globularity: 0.0417135	Sterimol/B1: 2.46737	Sterimol/B2: 2.90796	Sterimol/B3: 4.10503
Sterimol/B4: 6.30512	Sterimol/L: 19.1711

Surface and Volume Properties
Accessible surface: 588.884	Positive charged surface: 329.071	Negative charged surface: 259.813	Volume: 304
Hydrophobic surface: 441.908	Hydrophilic surface: 146.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03140644
PUBCHEM-ZINC04603387