MMsINC Database Search


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MMsINC code: MMs00506757

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H23NO4/c1-3-28-24(27)23-16(2)25(21-12-11-18(26)15-20(21)23)13-14-29-22-10-6-8-17-7-4-5-9-19(17)22/h4-12,15,26H,3,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3287 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -5.95177	SlogP: 5.33062	Reactive groups: 0

Topological Properties
Globularity: 0.102226	Sterimol/B1: 2.14724	Sterimol/B2: 3.66879	Sterimol/B3: 5.31474
Sterimol/B4: 9.66065	Sterimol/L: 18.4755

Surface and Volume Properties
Accessible surface: 694.568	Positive charged surface: 409.04	Negative charged surface: 269.424	Volume: 381.25
Hydrophobic surface: 581.809	Hydrophilic surface: 112.759

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.