MMsINC Database Search


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MMsINC code: MMs01795665

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O1c2c(ccc(OCC(=O)c3c4c(n(C)c3C)cccc4)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C23H21NO4/c1-13-14(2)23(26)28-21-11-16(9-10-17(13)21)27-12-20(25)22-15(3)24(4)19-8-6-5-7-18(19)22/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.756 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.76528	SlogP: 4.82002	Reactive groups: 0

Topological Properties
Globularity: 0.00651967	Sterimol/B1: 2.37862	Sterimol/B2: 2.53139	Sterimol/B3: 3.85847
Sterimol/B4: 6.73217	Sterimol/L: 18.9724

Surface and Volume Properties
Accessible surface: 636.212	Positive charged surface: 365.277	Negative charged surface: 265.123	Volume: 361
Hydrophobic surface: 532.539	Hydrophilic surface: 103.673

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.