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MMsINC code: MMs00932672

Type: Ionized
Formula: C₁₈H₁₄NO₅-

SMILES:

O1C(Cc2c(cc(cc2)C)C1=O)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H15NO5/c1-10-2-3-12-9-15(24-18(23)14(12)8-10)16(20)19-13-6-4-11(5-7-13)17(21)22/h2-8,15H,9H2,1H3,(H,19,20)(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2526 kcal/mol

Physical Properties
Molecular Weight: 324.312 g/mol	logS: -4.65068	SlogP: 1.07869	Reactive groups: 0

Topological Properties
Globularity: 0.0274572	Sterimol/B1: 2.61279	Sterimol/B2: 3.29025	Sterimol/B3: 3.51369
Sterimol/B4: 5.48133	Sterimol/L: 18.6867

Surface and Volume Properties
Accessible surface: 559.265	Positive charged surface: 276.458	Negative charged surface: 282.808	Volume: 295.875
Hydrophobic surface: 370.25	Hydrophilic surface: 189.015

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:

MMs00932671
CHEMDIV-ZINC04248132