MMsINC Database Search


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MMsINC code: MMs03893264

Type: Neutral
Formula: C₂₃H₂₅NO₆

SMILES:

O(CC)c1cc(ccc1OCC(C)C)C(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C23H25NO6/c1-4-28-20-13-16(9-10-19(20)30-14-15(2)3)23(27)29-12-11-24-21(25)17-7-5-6-8-18(17)22(24)26/h5-10,13,15H,4,11-12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.074 kcal/mol

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -5.26952	SlogP: 3.5731	Reactive groups: 0

Topological Properties
Globularity: 0.0852721	Sterimol/B1: 2.53984	Sterimol/B2: 2.69119	Sterimol/B3: 6.19909
Sterimol/B4: 10.0218	Sterimol/L: 17.4977

Surface and Volume Properties
Accessible surface: 730.682	Positive charged surface: 479.862	Negative charged surface: 250.82	Volume: 393.625
Hydrophobic surface: 561.349	Hydrophilic surface: 169.333

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.