MMsINC Database Search


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MMsINC code: MMs00517092

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C)c1c(cccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9723 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.39483	SlogP: 4.79426	Reactive groups: 0

Topological Properties
Globularity: 0.11182	Sterimol/B1: 2.15682	Sterimol/B2: 2.30077	Sterimol/B3: 6.03969
Sterimol/B4: 9.44553	Sterimol/L: 15.9611

Surface and Volume Properties
Accessible surface: 659.127	Positive charged surface: 401.181	Negative charged surface: 252.192	Volume: 368.125
Hydrophobic surface: 542.738	Hydrophilic surface: 116.389

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.