MMsINC Database Search


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MMsINC code: MMs01473171

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)NC(C)c1ccccc1)=O)C

InChI:

InChI=1/C18H19NO4/c1-12-8-9-15(16(20)10-12)18(22)23-11-17(21)19-13(2)14-6-4-3-5-7-14/h3-10,13,20H,11H2,1-2H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6736 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.14626	SlogP: 2.83032	Reactive groups: 0

Topological Properties
Globularity: 0.03318	Sterimol/B1: 2.83438	Sterimol/B2: 3.11235	Sterimol/B3: 4.32529
Sterimol/B4: 5.59539	Sterimol/L: 19.3925

Surface and Volume Properties
Accessible surface: 600.685	Positive charged surface: 359.967	Negative charged surface: 240.718	Volume: 304
Hydrophobic surface: 464.972	Hydrophilic surface: 135.713

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.