MMsINC Database Search


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MMsINC code: MMs00723417

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)C(=O)N1CCCCC1)C

InChI:

InChI=1/C15H18N2O4/c1-21-15(20)11-7-3-4-8-12(11)16-13(18)14(19)17-9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.963 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.78943	SlogP: 1.4242	Reactive groups: 0

Topological Properties
Globularity: 0.0572922	Sterimol/B1: 1.969	Sterimol/B2: 2.92348	Sterimol/B3: 3.72705
Sterimol/B4: 8.70909	Sterimol/L: 14.3791

Surface and Volume Properties
Accessible surface: 521.696	Positive charged surface: 384.521	Negative charged surface: 137.175	Volume: 271
Hydrophobic surface: 433.962	Hydrophilic surface: 87.734

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