MMsINC Database Search


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MMsINC code: MMs01484450

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)N1C(CCCC1C)C)=O)cccc2

InChI:

InChI=1/C20H23NO4/c1-13-6-5-7-14(2)21(13)19(23)12-25-20(24)17-10-15-8-3-4-9-16(15)11-18(17)22/h3-4,8-11,13-14,22H,5-7,12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.873 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.75769	SlogP: 3.4917	Reactive groups: 0

Topological Properties
Globularity: 0.0338877	Sterimol/B1: 2.25801	Sterimol/B2: 3.87687	Sterimol/B3: 5.06549
Sterimol/B4: 6.25054	Sterimol/L: 17.8988

Surface and Volume Properties
Accessible surface: 600.239	Positive charged surface: 382.628	Negative charged surface: 206.512	Volume: 331.625
Hydrophobic surface: 469.647	Hydrophilic surface: 130.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.