MMsINC Database Search


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MMsINC code: MMs01724808

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O1c2c(cc(cc2)C(C(O)=O)C)Cc2cccnc12

InChI:

InChI=1/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2715 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.02252	SlogP: 2.96617	Reactive groups: 0

Topological Properties
Globularity: 0.0604593	Sterimol/B1: 2.2915	Sterimol/B2: 3.55986	Sterimol/B3: 4.63974
Sterimol/B4: 5.05715	Sterimol/L: 14.963

Surface and Volume Properties
Accessible surface: 468.406	Positive charged surface: 298.663	Negative charged surface: 169.743	Volume: 239.375
Hydrophobic surface: 333.02	Hydrophilic surface: 135.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01724809
FDA-ZINC00000654