MMsINC Database Search


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MMsINC code: MMs00304974

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

Oc1cc(ccc1)C1NC(=O)NC(C)=C1C(OCCOC)=O

InChI:

InChI=1/C15H18N2O5/c1-9-12(14(19)22-7-6-21-2)13(17-15(20)16-9)10-4-3-5-11(18)8-10/h3-5,8,13,18H,6-7H2,1-2H3,(H2,16,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5891 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.29825	SlogP: 1.3052	Reactive groups: 0

Topological Properties
Globularity: 0.23303	Sterimol/B1: 2.50923	Sterimol/B2: 4.2269	Sterimol/B3: 4.56608
Sterimol/B4: 9.55818	Sterimol/L: 13.3324

Surface and Volume Properties
Accessible surface: 535.576	Positive charged surface: 372.12	Negative charged surface: 163.456	Volume: 282.5
Hydrophobic surface: 358.555	Hydrophilic surface: 177.021

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.