MMsINC Database Search


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MMsINC code: MMs01274560

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(c1cc(ccc1)C(OCC(=O)NC1CC1)=O)c1ccccc1

InChI:

InChI=1/C18H17NO4/c20-17(19-14-9-10-14)12-22-18(21)13-5-4-8-16(11-13)23-15-6-2-1-3-7-15/h1-8,11,14H,9-10,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0494 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.27427	SlogP: 2.9143	Reactive groups: 0

Topological Properties
Globularity: 0.0400215	Sterimol/B1: 2.15391	Sterimol/B2: 2.9094	Sterimol/B3: 4.37919
Sterimol/B4: 6.74373	Sterimol/L: 19.448

Surface and Volume Properties
Accessible surface: 600.841	Positive charged surface: 356.634	Negative charged surface: 244.206	Volume: 303.625
Hydrophobic surface: 464.973	Hydrophilic surface: 135.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.