MMsINC Database Search


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MMsINC code: MMs00159336

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1c2cc(ccc2OC1)C(CC(=O)N1CCCC1)c1ccccc1OC

InChI:

InChI=1/C21H23NO4/c1-24-18-7-3-2-6-16(18)17(13-21(23)22-10-4-5-11-22)15-8-9-19-20(12-15)26-14-25-19/h2-3,6-9,12,17H,4-5,10-11,13-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4009 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -3.56873	SlogP: 3.5683	Reactive groups: 0

Topological Properties
Globularity: 0.190094	Sterimol/B1: 2.06323	Sterimol/B2: 2.56579	Sterimol/B3: 7.08484
Sterimol/B4: 8.99468	Sterimol/L: 16.3173

Surface and Volume Properties
Accessible surface: 613.145	Positive charged surface: 453.825	Negative charged surface: 159.32	Volume: 345.5
Hydrophobic surface: 541.86	Hydrophilic surface: 71.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.