MMsINC Database Search


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MMsINC code: MMs02270122

Type: Neutral
Formula: C₁₇H₂₁NO₄

SMILES:

O(C)c1c(OC)cc(NCc2ccc(OC)cc2)cc1OC

InChI:

InChI=1/C17H21NO4/c1-19-14-7-5-12(6-8-14)11-18-13-9-15(20-2)17(22-4)16(10-13)21-3/h5-10,18H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.453 kcal/mol

Physical Properties
Molecular Weight: 303.358 g/mol	logS: -3.15076	SlogP: 3.5995	Reactive groups: 0

Topological Properties
Globularity: 0.0594545	Sterimol/B1: 2.42378	Sterimol/B2: 4.8565	Sterimol/B3: 5.36871
Sterimol/B4: 6.47072	Sterimol/L: 18.1746

Surface and Volume Properties
Accessible surface: 585.338	Positive charged surface: 473.823	Negative charged surface: 111.515	Volume: 303.5
Hydrophobic surface: 535.746	Hydrophilic surface: 49.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.