MMsINC Database Search


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MMsINC code: MMs01246711

Type: Neutral
Formula: C₂₂H₂₇NO₆

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COC(=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C22H27NO6/c1-15-5-7-18(11-16(15)2)28-14-22(25)29-13-21(24)23-10-9-17-6-8-19(26-3)20(12-17)27-4/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.274 kcal/mol

Physical Properties
Molecular Weight: 401.459 g/mol	logS: -4.89397	SlogP: 2.60151	Reactive groups: 1

Topological Properties
Globularity: 0.0346819	Sterimol/B1: 3.21035	Sterimol/B2: 3.94617	Sterimol/B3: 4.97431
Sterimol/B4: 5.58265	Sterimol/L: 24.5968

Surface and Volume Properties
Accessible surface: 758.774	Positive charged surface: 537.745	Negative charged surface: 221.029	Volume: 390.75
Hydrophobic surface: 635.566	Hydrophilic surface: 123.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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.