MMsINC Database Search


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MMsINC code: MMs01481127

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NC(CC)CC

InChI:

InChI=1/C19H23NO3/c1-3-16(4-2)20-18(21)13-23-19(22)12-15-10-7-9-14-8-5-6-11-17(14)15/h5-11,16H,3-4,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4851 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.93649	SlogP: 3.23027	Reactive groups: 1

Topological Properties
Globularity: 0.0406332	Sterimol/B1: 2.28633	Sterimol/B2: 2.8059	Sterimol/B3: 3.78427
Sterimol/B4: 7.30955	Sterimol/L: 17.0209

Surface and Volume Properties
Accessible surface: 608.863	Positive charged surface: 388.026	Negative charged surface: 211.085	Volume: 318.125
Hydrophobic surface: 505.421	Hydrophilic surface: 103.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.