MMsINC Database Search


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MMsINC code: MMs03143994

Type: Ionized
Formula: C₁₉H₁₄NO₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1C=O)Cc1ccc(cc1)C=C

InChI:

InChI=1/C19H15NO3/c1-2-13-7-9-14(10-8-13)11-20-17-6-4-3-5-15(17)16(12-21)18(20)19(22)23/h2-10,12H,1,11H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2896 kcal/mol

Physical Properties
Molecular Weight: 304.325 g/mol	logS: -4.82226	SlogP: 2.775	Reactive groups: 1

Topological Properties
Globularity: 0.129992	Sterimol/B1: 3.0797	Sterimol/B2: 4.71664	Sterimol/B3: 5.26573
Sterimol/B4: 5.68273	Sterimol/L: 14.7736

Surface and Volume Properties
Accessible surface: 529.725	Positive charged surface: 254.614	Negative charged surface: 269.83	Volume: 294
Hydrophobic surface: 362.209	Hydrophilic surface: 167.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03143993
PUBCHEM-ZINC04636237