MMsINC Database Search


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MMsINC code: MMs00526425

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O(C(=O)c1cc2c3c([nH]c2cc1)C(CCC3)C(=O)[O-])CC

InChI:

InChI=1/C16H17NO4/c1-2-21-16(20)9-6-7-13-12(8-9)10-4-3-5-11(15(18)19)14(10)17-13/h6-8,11,17H,2-5H2,1H3,(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2481 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.60338	SlogP: 1.51437	Reactive groups: 0

Topological Properties
Globularity: 0.0230893	Sterimol/B1: 3.04587	Sterimol/B2: 3.21869	Sterimol/B3: 4.52191
Sterimol/B4: 4.61437	Sterimol/L: 16.341

Surface and Volume Properties
Accessible surface: 512.571	Positive charged surface: 323.223	Negative charged surface: 184.497	Volume: 266.5
Hydrophobic surface: 355.152	Hydrophilic surface: 157.419

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:

MMs00526424
CHEMBLOCK-ZINC01440430