MMsINC Database Search


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MMsINC code: MMs01484723

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(C)c1cc2c(cc1C(OC(C(=O)Nc1ccccc1OC)C)=O)cccc2

InChI:

InChI=1/C22H21NO5/c1-14(21(24)23-18-10-6-7-11-19(18)26-2)28-22(25)17-12-15-8-4-5-9-16(15)13-20(17)27-3/h4-14H,1-3H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.104 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -6.06889	SlogP: 4.041	Reactive groups: 0

Topological Properties
Globularity: 0.0393354	Sterimol/B1: 2.26668	Sterimol/B2: 3.99564	Sterimol/B3: 5.06063
Sterimol/B4: 7.57353	Sterimol/L: 18.5166

Surface and Volume Properties
Accessible surface: 674.768	Positive charged surface: 440.943	Negative charged surface: 223.468	Volume: 361.75
Hydrophobic surface: 584.65	Hydrophilic surface: 90.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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.