MMsINC Database Search


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MMsINC code: MMs02687629

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O(c1ccc(NC(=O)CCCC(=O)[O-])cc1)c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO5/c1-23-14-9-11-16(12-10-14)24-15-7-5-13(6-8-15)19-17(20)3-2-4-18(21)22/h5-12H,2-4H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6909 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -3.64196	SlogP: 2.3462	Reactive groups: 0

Topological Properties
Globularity: 0.0287896	Sterimol/B1: 2.67812	Sterimol/B2: 3.6218	Sterimol/B3: 3.74441
Sterimol/B4: 7.16116	Sterimol/L: 21.0745

Surface and Volume Properties
Accessible surface: 610.927	Positive charged surface: 382.948	Negative charged surface: 227.979	Volume: 312.5
Hydrophobic surface: 458.303	Hydrophilic surface: 152.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02687628
PUBCHEM-ZINC00466522