MMsINC Database Search


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MMsINC code: MMs02028107

Type: Ionized
Formula: C₁₈H₁₄NO₅-

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)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0876 kcal/mol

Physical Properties
Molecular Weight: 324.312 g/mol	logS: -4.50397	SlogP: 1.16037	Reactive groups: 0

Topological Properties
Globularity: 0.0453461	Sterimol/B1: 2.16776	Sterimol/B2: 4.1804	Sterimol/B3: 4.93555
Sterimol/B4: 4.97957	Sterimol/L: 16.5105

Surface and Volume Properties
Accessible surface: 532.74	Positive charged surface: 269.384	Negative charged surface: 263.356	Volume: 294.75
Hydrophobic surface: 373.592	Hydrophilic surface: 159.148

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

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Parent related molecule:

MMs02028106
IFLAB-ZINC04195556