MMsINC Database Search


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MMsINC code: MMs00573973

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O1CCOc2cc(NC(=O)CC)c(cc12)C(=O)CCC

InChI:

InChI=1/C15H19NO4/c1-3-5-12(17)10-8-13-14(20-7-6-19-13)9-11(10)16-15(18)4-2/h8-9H,3-7H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6476 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -3.07496	SlogP: 2.7891	Reactive groups: 0

Topological Properties
Globularity: 0.0489943	Sterimol/B1: 2.82724	Sterimol/B2: 3.0057	Sterimol/B3: 6.42147
Sterimol/B4: 7.76945	Sterimol/L: 13.6189

Surface and Volume Properties
Accessible surface: 531.134	Positive charged surface: 398.645	Negative charged surface: 132.489	Volume: 268.125
Hydrophobic surface: 409.551	Hydrophilic surface: 121.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.