MMsINC Database Search


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MMsINC code: MMs02114371

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(=O)[O-])c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0266 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.98786	SlogP: 2.46442	Reactive groups: 0

Topological Properties
Globularity: 0.0878197	Sterimol/B1: 2.3301	Sterimol/B2: 3.50128	Sterimol/B3: 4.11536
Sterimol/B4: 8.13606	Sterimol/L: 16.6866

Surface and Volume Properties
Accessible surface: 603.053	Positive charged surface: 327.046	Negative charged surface: 276.007	Volume: 304.25
Hydrophobic surface: 460.179	Hydrophilic surface: 142.874

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:

MMs02114370
KEYORGANICS-ZINC03884496