MMsINC Database Search


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MMsINC code: MMs01580399

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)N(C(C)C)c1ccccc1)=O

InChI:

InChI=1/C18H19NO4/c1-13(2)19(15-6-4-3-5-7-15)17(21)12-23-18(22)14-8-10-16(20)11-9-14/h3-11,13,20H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.269 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.94952	SlogP: 2.9906	Reactive groups: 0

Topological Properties
Globularity: 0.0273058	Sterimol/B1: 2.39235	Sterimol/B2: 2.72348	Sterimol/B3: 4.82978
Sterimol/B4: 7.44231	Sterimol/L: 17.5268

Surface and Volume Properties
Accessible surface: 567.478	Positive charged surface: 327.683	Negative charged surface: 239.796	Volume: 300.875
Hydrophobic surface: 414.055	Hydrophilic surface: 153.423

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.