MMsINC Database Search


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MMsINC code: MMs01492817

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC(=O)NC(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6895 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.65803	SlogP: 2.7406	Reactive groups: 0

Topological Properties
Globularity: 0.0137414	Sterimol/B1: 2.12308	Sterimol/B2: 3.04638	Sterimol/B3: 4.47549
Sterimol/B4: 6.02694	Sterimol/L: 20.2691

Surface and Volume Properties
Accessible surface: 599.728	Positive charged surface: 350.023	Negative charged surface: 237.999	Volume: 302.875
Hydrophobic surface: 423.051	Hydrophilic surface: 176.677

Pharmacophoric Properties
Hydrogen bond donors: 2	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.