MMsINC Database Search


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MMsINC code: MMs02902214

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C15H21NO4/c1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0605 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.0591	SlogP: 2.29537	Reactive groups: 0

Topological Properties
Globularity: 0.133922	Sterimol/B1: 2.2714	Sterimol/B2: 4.8577	Sterimol/B3: 5.02717
Sterimol/B4: 7.93079	Sterimol/L: 12.3503

Surface and Volume Properties
Accessible surface: 550.354	Positive charged surface: 367.327	Negative charged surface: 183.027	Volume: 279.75
Hydrophobic surface: 438.418	Hydrophilic surface: 111.936

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.