MMsINC Database Search


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MMsINC code: MMs01481129

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

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

InChI:

InChI=1/C19H23NO3/c1-3-7-14(2)20-18(21)13-23-19(22)12-16-10-6-9-15-8-4-5-11-17(15)16/h4-6,8-11,14H,3,7,12-13H2,1-2H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9786 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -5.24994	SlogP: 3.23027	Reactive groups: 1

Topological Properties
Globularity: 0.0444075	Sterimol/B1: 2.51879	Sterimol/B2: 3.29337	Sterimol/B3: 4.91277
Sterimol/B4: 6.68408	Sterimol/L: 18.2554

Surface and Volume Properties
Accessible surface: 617.25	Positive charged surface: 394.607	Negative charged surface: 213.947	Volume: 319.875
Hydrophobic surface: 503.064	Hydrophilic surface: 114.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.