MMsINC Database Search


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MMsINC code: MMs02542683

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(C)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C19H17NO3/c1-12(2)23-14-9-7-13(8-10-14)18-11-16(19(21)22)15-5-3-4-6-17(15)20-18/h3-12H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8877 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.0428	SlogP: 4.3872	Reactive groups: 0

Topological Properties
Globularity: 0.0180729	Sterimol/B1: 2.44568	Sterimol/B2: 4.0989	Sterimol/B3: 4.36577
Sterimol/B4: 6.31416	Sterimol/L: 17.3037

Surface and Volume Properties
Accessible surface: 566.026	Positive charged surface: 322.52	Negative charged surface: 231.301	Volume: 298.25
Hydrophobic surface: 408.993	Hydrophilic surface: 157.033

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02542684
OAKWOOD-ZINC00115716