MMsINC Database Search


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MMsINC code: MMs01508380

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)Cc2cc(C)c(cc2)C)cc1)CC

InChI:

InChI=1/C19H21NO3/c1-4-23-19(22)16-7-9-17(10-8-16)20-18(21)12-15-6-5-13(2)14(3)11-15/h5-11H,4,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4557 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.07312	SlogP: 3.66131	Reactive groups: 0

Topological Properties
Globularity: 0.0462314	Sterimol/B1: 3.50455	Sterimol/B2: 3.7286	Sterimol/B3: 4.20978
Sterimol/B4: 4.68257	Sterimol/L: 20.0265

Surface and Volume Properties
Accessible surface: 607.73	Positive charged surface: 392.859	Negative charged surface: 214.871	Volume: 313.875
Hydrophobic surface: 507.487	Hydrophilic surface: 100.243

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.