MMsINC Database Search


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MMsINC code: MMs01595470

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O(CC)c1cc(ccc1OCCCC)C(OCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C22H23NO6/c1-3-5-12-28-18-11-10-15(13-19(18)27-4-2)22(26)29-14-23-20(24)16-8-6-7-9-17(16)21(23)25/h6-11,13H,3-5,12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9832 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -5.28847	SlogP: 3.6747	Reactive groups: 0

Topological Properties
Globularity: 0.0829287	Sterimol/B1: 2.56466	Sterimol/B2: 3.70816	Sterimol/B3: 5.64656
Sterimol/B4: 9.40625	Sterimol/L: 19.5747

Surface and Volume Properties
Accessible surface: 713.588	Positive charged surface: 474.697	Negative charged surface: 238.891	Volume: 371.875
Hydrophobic surface: 550.079	Hydrophilic surface: 163.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.