MMsINC Database Search


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MMsINC code: MMs01988000

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

O(CCCC(=O)Nc1ccc(OC(C)C)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C21H27NO3/c1-15(2)25-19-10-8-18(9-11-19)22-21(23)6-5-13-24-20-12-7-16(3)14-17(20)4/h7-12,14-15H,5-6,13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3041 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -4.85457	SlogP: 4.88834	Reactive groups: 0

Topological Properties
Globularity: 0.0165633	Sterimol/B1: 3.28593	Sterimol/B2: 3.52371	Sterimol/B3: 4.44985
Sterimol/B4: 5.34625	Sterimol/L: 22.3904

Surface and Volume Properties
Accessible surface: 693.422	Positive charged surface: 462.713	Negative charged surface: 230.709	Volume: 356.75
Hydrophobic surface: 601.556	Hydrophilic surface: 91.866

Pharmacophoric Properties
Hydrogen bond donors: 1	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.