MMsINC Database Search


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MMsINC code: MMs01998019

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1C(Cc2c(cccc2)C1=O)(C(=O)Nc1ccccc1C(O)=O)C

InChI:

InChI=1/C18H15NO5/c1-18(10-11-6-2-3-7-12(11)16(22)24-18)17(23)19-14-9-5-4-8-13(14)15(20)21/h2-9H,10H2,1H3,(H,19,23)(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2831 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.24352	SlogP: 2.49507	Reactive groups: 0

Topological Properties
Globularity: 0.163185	Sterimol/B1: 2.27004	Sterimol/B2: 2.56287	Sterimol/B3: 5.49425
Sterimol/B4: 8.04932	Sterimol/L: 13.6075

Surface and Volume Properties
Accessible surface: 528.847	Positive charged surface: 292.086	Negative charged surface: 236.761	Volume: 292.125
Hydrophobic surface: 366.739	Hydrophilic surface: 162.108

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01998020
IFLAB-ZINC02709872