MMsINC Database Search


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MMsINC code: MMs00874896

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(CCC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C19H17NO3/c1-2-10-23-14-7-5-6-13(11-14)18-12-16(19(21)22)15-8-3-4-9-17(15)20-18/h3-9,11-12H,2,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5715 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.91736	SlogP: 4.3888	Reactive groups: 0

Topological Properties
Globularity: 0.00638881	Sterimol/B1: 2.42748	Sterimol/B2: 2.44069	Sterimol/B3: 4.91313
Sterimol/B4: 6.02802	Sterimol/L: 17.331

Surface and Volume Properties
Accessible surface: 574.16	Positive charged surface: 334.983	Negative charged surface: 227.253	Volume: 298.875
Hydrophobic surface: 435.704	Hydrophilic surface: 138.456

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

MMs00874897
CHEMDIV-ZINC02387657