MMsINC Database Search


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MMsINC code: MMs00447040

Type: Ionized
Formula: C₁₆H₁₆NO₆-

SMILES:

O1c2c(ccc(OCC(=O)NC(C(=O)[O-])C)c2)C(=CC1=O)CC

InChI:

InChI=1/C16H17NO6/c1-3-10-6-15(19)23-13-7-11(4-5-12(10)13)22-8-14(18)17-9(2)16(20)21/h4-7,9H,3,8H2,1-2H3,(H,17,18)(H,20,21)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0878 kcal/mol

Physical Properties
Molecular Weight: 318.305 g/mol	logS: -4.42307	SlogP: 0.0324	Reactive groups: 0

Topological Properties
Globularity: 0.0215278	Sterimol/B1: 2.25626	Sterimol/B2: 2.4342	Sterimol/B3: 3.80666
Sterimol/B4: 7.35965	Sterimol/L: 17.4651

Surface and Volume Properties
Accessible surface: 567.094	Positive charged surface: 320.277	Negative charged surface: 246.817	Volume: 290.25
Hydrophobic surface: 324.066	Hydrophilic surface: 243.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00447039
AURORAFEINCHEMIE-ZINC00488953