MMsINC Database Search


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MMsINC code: MMs00728773

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(C(=O)NC(C(C)C)C(OC)=O)C)c1ccccc1

InChI:

InChI=1/C15H21NO4/c1-10(2)13(15(18)19-4)16-14(17)11(3)20-12-8-6-5-7-9-12/h5-11,13H,1-4H3,(H,16,17)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3007 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.07396	SlogP: 1.7677	Reactive groups: 0

Topological Properties
Globularity: 0.0531949	Sterimol/B1: 2.35492	Sterimol/B2: 3.22188	Sterimol/B3: 3.65418
Sterimol/B4: 6.44435	Sterimol/L: 16.8586

Surface and Volume Properties
Accessible surface: 533.14	Positive charged surface: 354.8	Negative charged surface: 178.34	Volume: 277.125
Hydrophobic surface: 417.711	Hydrophilic surface: 115.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.