MMsINC Database Search


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MMsINC code: MMs01457381

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CCOC(=O)c1cc(NC(=O)C)ccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6803 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.2947	SlogP: 3.18922	Reactive groups: 0

Topological Properties
Globularity: 0.03278	Sterimol/B1: 3.22885	Sterimol/B2: 3.44807	Sterimol/B3: 3.68255
Sterimol/B4: 5.47931	Sterimol/L: 19.9778

Surface and Volume Properties
Accessible surface: 614.565	Positive charged surface: 376.265	Negative charged surface: 238.3	Volume: 307.75
Hydrophobic surface: 520.801	Hydrophilic surface: 93.764

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.