MMsINC Database Search


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MMsINC code: MMs00883003

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(CCn1c2c(cc(O)c3c2cccc3)c(C(OCC)=O)c1C)c1ccccc1

InChI:

InChI=1/C24H23NO4/c1-3-28-24(27)22-16(2)25(13-14-29-17-9-5-4-6-10-17)23-19-12-8-7-11-18(19)21(26)15-20(22)23/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)=112.447 kcal/mol

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

Topological Properties
Globularity: 0.0839289	Sterimol/B1: 2.763	Sterimol/B2: 3.05962	Sterimol/B3: 4.99556
Sterimol/B4: 9.11395	Sterimol/L: 18.4237

Surface and Volume Properties
Accessible surface: 681.964	Positive charged surface: 396.397	Negative charged surface: 271.088	Volume: 380.875
Hydrophobic surface: 571.588	Hydrophilic surface: 110.376

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.