MMsINC Database Search


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MMsINC code: MMs00667197

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)c(cc(OCC(=O)N1CCC(CC1)C)c2)C

InChI:

InChI=1/C22H23NO4/c1-14-7-9-23(10-8-14)20(24)13-26-16-11-15(2)21-17-5-3-4-6-18(17)22(25)27-19(21)12-16/h3-6,11-12,14H,7-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.136 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -6.55181	SlogP: 3.83192	Reactive groups: 0

Topological Properties
Globularity: 0.0289293	Sterimol/B1: 2.30189	Sterimol/B2: 3.31682	Sterimol/B3: 3.61367
Sterimol/B4: 7.95084	Sterimol/L: 19.3561

Surface and Volume Properties
Accessible surface: 623.716	Positive charged surface: 398.08	Negative charged surface: 216.864	Volume: 351.625
Hydrophobic surface: 501.695	Hydrophilic surface: 122.021

Pharmacophoric Properties
Hydrogen bond donors: 0	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.