MMsINC Database Search


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MMsINC code: MMs00518311

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

o1cccc1Cn1c2c(cc(O)c(c2)-c2ccc(cc2)C)c(C(OCC)=O)c1C

InChI:

InChI=1/C24H23NO4/c1-4-28-24(27)23-16(3)25(14-18-6-5-11-29-18)21-12-19(22(26)13-20(21)23)17-9-7-15(2)8-10-17/h5-13,26H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3746 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.64894	SlogP: 5.71514	Reactive groups: 0

Topological Properties
Globularity: 0.100919	Sterimol/B1: 2.33185	Sterimol/B2: 2.69443	Sterimol/B3: 5.26781
Sterimol/B4: 9.4775	Sterimol/L: 17.6932

Surface and Volume Properties
Accessible surface: 690.497	Positive charged surface: 400.143	Negative charged surface: 280.816	Volume: 385.25
Hydrophobic surface: 576.367	Hydrophilic surface: 114.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.