MMsINC Database Search


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MMsINC code: MMs02318513

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C)c1cc2c(n(Cc3ccccc3)c(C)c2CC(O)=O)cc1

InChI:

InChI=1/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7346 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.73133	SlogP: 3.90009	Reactive groups: 0

Topological Properties
Globularity: 0.108267	Sterimol/B1: 3.37972	Sterimol/B2: 3.75334	Sterimol/B3: 3.92494
Sterimol/B4: 8.19803	Sterimol/L: 13.7591

Surface and Volume Properties
Accessible surface: 551.717	Positive charged surface: 345.953	Negative charged surface: 201.903	Volume: 308.125
Hydrophobic surface: 440.49	Hydrophilic surface: 111.227

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

MMs02318514
NCID-ZINC01685326