MMsINC Database Search


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MMsINC code: MMs01782378

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O1c2c(ccc(OCC(=O)c3c4c(n(C)c3C)cccc4)c2C)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.509 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.9088	SlogP: 4.73834	Reactive groups: 0

Topological Properties
Globularity: 0.00777256	Sterimol/B1: 2.37884	Sterimol/B2: 2.52344	Sterimol/B3: 3.3423
Sterimol/B4: 7.55841	Sterimol/L: 17.977

Surface and Volume Properties
Accessible surface: 637.567	Positive charged surface: 371.302	Negative charged surface: 260.453	Volume: 360.5
Hydrophobic surface: 539.802	Hydrophilic surface: 97.765

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.