MMsINC Database Search


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MMsINC code: MMs01483843

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)NCCc1ccccc1)=O)C

InChI:

InChI=1/C18H19NO4/c1-13-7-8-15(16(20)11-13)18(22)23-12-17(21)19-10-9-14-5-3-2-4-6-14/h2-8,11,20H,9-10,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7097 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.88052	SlogP: 2.21629	Reactive groups: 0

Topological Properties
Globularity: 0.0249269	Sterimol/B1: 2.42563	Sterimol/B2: 3.63919	Sterimol/B3: 3.6613
Sterimol/B4: 6.04519	Sterimol/L: 20.2596

Surface and Volume Properties
Accessible surface: 607.166	Positive charged surface: 376.634	Negative charged surface: 230.532	Volume: 306.25
Hydrophobic surface: 479.337	Hydrophilic surface: 127.829

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.