MMsINC Database Search


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MMsINC code: MMs00507809

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C)c1ccc(cc1C)C

InChI:

InChI=1/C22H25NO4/c1-5-26-22(25)21-16(4)23(19-8-7-17(24)13-18(19)21)10-11-27-20-9-6-14(2)12-15(20)3/h6-9,12-13,24H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7548 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.70828	SlogP: 4.79426	Reactive groups: 0

Topological Properties
Globularity: 0.129894	Sterimol/B1: 2.10803	Sterimol/B2: 3.22562	Sterimol/B3: 5.48767
Sterimol/B4: 9.79467	Sterimol/L: 16.9709

Surface and Volume Properties
Accessible surface: 682.978	Positive charged surface: 430.136	Negative charged surface: 247.142	Volume: 369.75
Hydrophobic surface: 570.851	Hydrophilic surface: 112.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.