MMsINC Database Search


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MMsINC code: MMs01469624

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C23H25NO5/c1-15-8-10-18(11-9-15)22(26)19-6-4-5-7-20(19)23(27)28-14-21(25)24-12-16(2)29-17(3)13-24/h4-11,16-17H,12-14H2,1-3H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.316 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -5.32582	SlogP: 3.01862	Reactive groups: 0

Topological Properties
Globularity: 0.0961101	Sterimol/B1: 2.32158	Sterimol/B2: 2.53041	Sterimol/B3: 5.74752
Sterimol/B4: 10.8681	Sterimol/L: 16.6666

Surface and Volume Properties
Accessible surface: 681.395	Positive charged surface: 430.466	Negative charged surface: 250.929	Volume: 384.125
Hydrophobic surface: 549.28	Hydrophilic surface: 132.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.