MMsINC Database Search


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MMsINC code: MMs01061590

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O=C1N(C)C(C(O)=O)=C(c2c1cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H17NO3/c1-11-8-9-13(10-12(11)2)16-14-6-4-5-7-15(14)18(21)20(3)17(16)19(22)23/h4-10H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.025 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.83996	SlogP: 3.05033	Reactive groups: 0

Topological Properties
Globularity: 0.0978757	Sterimol/B1: 3.17887	Sterimol/B2: 4.50897	Sterimol/B3: 5.26052
Sterimol/B4: 6.43357	Sterimol/L: 13.4041

Surface and Volume Properties
Accessible surface: 523.797	Positive charged surface: 341.117	Negative charged surface: 182.68	Volume: 295.5
Hydrophobic surface: 429.006	Hydrophilic surface: 94.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01061591
CHEMDIV-ZINC06916985