MMsINC Database Search


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MMsINC code: MMs02196944

Type: Neutral
Formula: C₁₇H₂₁NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1ccc(OC)cc1

InChI:

InChI=1/C17H21NO4/c1-19-14-7-5-13(6-8-14)18-11-12-9-15(20-2)17(22-4)16(10-12)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)=107.782 kcal/mol

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

Topological Properties
Globularity: 0.0594033	Sterimol/B1: 2.27146	Sterimol/B2: 5.05763	Sterimol/B3: 5.92698
Sterimol/B4: 5.9316	Sterimol/L: 18.3996

Surface and Volume Properties
Accessible surface: 596.904	Positive charged surface: 479.171	Negative charged surface: 117.733	Volume: 302.75
Hydrophobic surface: 547.13	Hydrophilic surface: 49.774

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.