MMsINC Database Search


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MMsINC code: MMs02684374

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)C(CCC)C)CC

InChI:

InChI=1/C15H21NO3/c1-4-8-11(3)14(17)16-13-10-7-6-9-12(13)15(18)19-5-2/h6-7,9-11H,4-5,8H2,1-3H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6916 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.73725	SlogP: 3.238	Reactive groups: 0

Topological Properties
Globularity: 0.0474103	Sterimol/B1: 2.53614	Sterimol/B2: 4.17894	Sterimol/B3: 4.43704
Sterimol/B4: 6.81505	Sterimol/L: 16.2187

Surface and Volume Properties
Accessible surface: 539.161	Positive charged surface: 370.087	Negative charged surface: 169.074	Volume: 272.5
Hydrophobic surface: 423.148	Hydrophilic surface: 116.013

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.