MMsINC Database Search


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MMsINC code: MMs00482507

Type: Ionized
Formula: C₂₀H₂₀NO₆-

SMILES:

O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)CCC(=O)[O-]

InChI:

InChI=1/C20H21NO6/c22-18(23)12-11-17(19(24)26-13-15-7-3-1-4-8-15)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,22,23)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0217 kcal/mol

Physical Properties
Molecular Weight: 370.381 g/mol	logS: -4.12388	SlogP: 2.0877	Reactive groups: 0

Topological Properties
Globularity: 0.053525	Sterimol/B1: 2.56513	Sterimol/B2: 3.14249	Sterimol/B3: 4.8746
Sterimol/B4: 10.1744	Sterimol/L: 19.0179

Surface and Volume Properties
Accessible surface: 690.486	Positive charged surface: 378.655	Negative charged surface: 311.831	Volume: 352.5
Hydrophobic surface: 506.62	Hydrophilic surface: 183.866

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

search links for this molecule:

Parent related molecule:

MMs00482506
BACHEM-ZINC01678265