MMsINC Database Search


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MMsINC code: MMs01488518

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C18H19NO4/c20-12-15-6-8-16(9-7-15)18(22)23-13-17(21)19-11-10-14-4-2-1-3-5-14/h1-9,20H,10-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8872 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.53957	SlogP: 1.96097	Reactive groups: 0

Topological Properties
Globularity: 0.0251231	Sterimol/B1: 2.36337	Sterimol/B2: 3.60718	Sterimol/B3: 3.69572
Sterimol/B4: 5.95497	Sterimol/L: 20.5512

Surface and Volume Properties
Accessible surface: 611.982	Positive charged surface: 381.516	Negative charged surface: 230.466	Volume: 306.25
Hydrophobic surface: 456.151	Hydrophilic surface: 155.831

Pharmacophoric Properties
Hydrogen bond donors: 2	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.