MMsINC Database Search


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MMsINC code: MMs02114170

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

Oc1ccc(cc1)-c1nc2c(cccc2)c(C(O)=O)c1C

InChI:

InChI=1/C17H13NO3/c1-10-15(17(20)21)13-4-2-3-5-14(13)18-16(10)11-6-8-12(19)9-7-11/h2-9,19H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.246 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.13652	SlogP: 3.61402	Reactive groups: 0

Topological Properties
Globularity: 0.0416825	Sterimol/B1: 2.88069	Sterimol/B2: 3.03057	Sterimol/B3: 3.1682
Sterimol/B4: 7.23113	Sterimol/L: 14.7517

Surface and Volume Properties
Accessible surface: 489.557	Positive charged surface: 262.653	Negative charged surface: 219.872	Volume: 260
Hydrophobic surface: 339.777	Hydrophilic surface: 149.78

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

MMs02114171
KEYORGANICS-ZINC03883714