MMsINC Database Search


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MMsINC code: MMs01067613

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

Oc1ccc(cc1NC(=O)CCC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C18H19NO3/c1-12-3-6-14(7-4-12)16(20)9-10-18(22)19-15-11-13(2)5-8-17(15)21/h3-8,11,21H,9-10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4241 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.03595	SlogP: 3.61064	Reactive groups: 0

Topological Properties
Globularity: 0.0181873	Sterimol/B1: 2.43222	Sterimol/B2: 3.3317	Sterimol/B3: 3.42728
Sterimol/B4: 5.84478	Sterimol/L: 18.1797

Surface and Volume Properties
Accessible surface: 579.384	Positive charged surface: 356.618	Negative charged surface: 222.767	Volume: 296.25
Hydrophobic surface: 462.848	Hydrophilic surface: 116.536

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.