MMsINC Database Search


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MMsINC code: MMs01482926

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

Oc1cc(ccc1)C(OCC(=O)NC(=O)NC1CCCC1)=O

InChI:

InChI=1/C15H18N2O5/c18-12-7-3-4-10(8-12)14(20)22-9-13(19)17-15(21)16-11-5-1-2-6-11/h3-4,7-8,11,18H,1-2,5-6,9H2,(H2,16,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2207 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.76168	SlogP: 1.3174	Reactive groups: 0

Topological Properties
Globularity: 0.0224857	Sterimol/B1: 2.56055	Sterimol/B2: 3.34005	Sterimol/B3: 3.67681
Sterimol/B4: 5.76418	Sterimol/L: 19.4118

Surface and Volume Properties
Accessible surface: 570.127	Positive charged surface: 372.788	Negative charged surface: 197.339	Volume: 282.875
Hydrophobic surface: 387.831	Hydrophilic surface: 182.296

Pharmacophoric Properties
Hydrogen bond donors: 3	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.