MMsINC Database Search


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MMsINC code: MMs01646944

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(C(=O)c1cc(C)c(cc1)C)C)c1ccccc1NC(=O)C

InChI:

InChI=1/C19H21NO3/c1-12-9-10-16(11-13(12)2)19(22)14(3)23-18-8-6-5-7-17(18)20-15(4)21/h5-11,14H,1-4H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.947 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.01901	SlogP: 3.91204	Reactive groups: 0

Topological Properties
Globularity: 0.0422359	Sterimol/B1: 2.47364	Sterimol/B2: 4.67806	Sterimol/B3: 4.77135
Sterimol/B4: 5.84161	Sterimol/L: 16.2409

Surface and Volume Properties
Accessible surface: 588.705	Positive charged surface: 340.528	Negative charged surface: 248.177	Volume: 312.25
Hydrophobic surface: 487.999	Hydrophilic surface: 100.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.