MMsINC Database Search


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MMsINC code: MMs02291401

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(C(C(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C18H19NO4/c1-23-16(14-10-6-3-7-11-14)17(20)19-15(18(21)22)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3,(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)=85.3931 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.75931	SlogP: 0.94697	Reactive groups: 0

Topological Properties
Globularity: 0.14743	Sterimol/B1: 2.56574	Sterimol/B2: 2.97692	Sterimol/B3: 4.54823
Sterimol/B4: 9.25191	Sterimol/L: 14.3598

Surface and Volume Properties
Accessible surface: 544.128	Positive charged surface: 316.891	Negative charged surface: 227.238	Volume: 306.875
Hydrophobic surface: 437.605	Hydrophilic surface: 106.523

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:

MMs02291400
NCID-ZINC01652122