MMsINC Database Search


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MMsINC code: MMs00803864

Type: Ionized
Formula: C₁₈H₁₄NO₅-

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C18H15NO5/c20-16(21)9-11-5-7-13(8-6-11)19-17(22)15-10-12-3-1-2-4-14(12)18(23)24-15/h1-8,15H,9-10H2,(H,19,22)(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6167 kcal/mol

Physical Properties
Molecular Weight: 324.312 g/mol	logS: -4.23823	SlogP: 0.69914	Reactive groups: 0

Topological Properties
Globularity: 0.0327819	Sterimol/B1: 2.40814	Sterimol/B2: 2.99717	Sterimol/B3: 3.9465
Sterimol/B4: 6.40741	Sterimol/L: 18.1242

Surface and Volume Properties
Accessible surface: 559.889	Positive charged surface: 282.076	Negative charged surface: 277.813	Volume: 293
Hydrophobic surface: 374.281	Hydrophilic surface: 185.608

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:

MMs00803863
CHEMBRIDGE-ZINC04857080