MMsINC Database Search


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MMsINC code: MMs01232345

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(Cc1ccc(cc1)C(C)(C)C)C(=O)CNC(=O)C

InChI:

InChI=1/C15H21NO3/c1-11(17)16-9-14(18)19-10-12-5-7-13(8-6-12)15(2,3)4/h5-8H,9-10H2,1-4H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8424 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.96612	SlogP: 2.4298	Reactive groups: 1

Topological Properties
Globularity: 0.0556396	Sterimol/B1: 3.52403	Sterimol/B2: 3.60836	Sterimol/B3: 3.63807
Sterimol/B4: 3.93217	Sterimol/L: 18.0359

Surface and Volume Properties
Accessible surface: 542.637	Positive charged surface: 355.651	Negative charged surface: 186.987	Volume: 272.625
Hydrophobic surface: 385.617	Hydrophilic surface: 157.02

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.