MMsINC Database Search


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MMsINC code: MMs01975989

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(OCC(=O)Nc1ccc(cc1)C)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4838 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.7877	SlogP: 2.86414	Reactive groups: 1

Topological Properties
Globularity: 0.00896299	Sterimol/B1: 2.54636	Sterimol/B2: 2.60363	Sterimol/B3: 2.75901
Sterimol/B4: 5.8174	Sterimol/L: 21.2995

Surface and Volume Properties
Accessible surface: 614.294	Positive charged surface: 378.243	Negative charged surface: 236.051	Volume: 307.375
Hydrophobic surface: 514.852	Hydrophilic surface: 99.442

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.