MMsINC Database Search


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MMsINC code: MMs00276515

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCCN1c2c(cccc2C)C(=O)C1=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6024 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.30216	SlogP: 3.30184	Reactive groups: 0

Topological Properties
Globularity: 0.108799	Sterimol/B1: 2.03718	Sterimol/B2: 4.55857	Sterimol/B3: 4.98892
Sterimol/B4: 6.53359	Sterimol/L: 16.5977

Surface and Volume Properties
Accessible surface: 565.527	Positive charged surface: 327.759	Negative charged surface: 237.768	Volume: 303.75
Hydrophobic surface: 474.077	Hydrophilic surface: 91.45

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.