MMsINC Database Search


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MMsINC code: MMs00482453

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)C(N)CC(OCc1ccccc1)=O

InChI:

InChI=1/C18H19NO4/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14/h1-10,16H,11-13,19H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2833 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.51596	SlogP: 2.7234	Reactive groups: 1

Topological Properties
Globularity: 0.0482712	Sterimol/B1: 2.80969	Sterimol/B2: 3.0569	Sterimol/B3: 4.07714
Sterimol/B4: 7.53654	Sterimol/L: 17.7788

Surface and Volume Properties
Accessible surface: 615.262	Positive charged surface: 364.843	Negative charged surface: 250.419	Volume: 305.75
Hydrophobic surface: 489.969	Hydrophilic surface: 125.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.