MMsINC Database Search


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MMsINC code: MMs02560233

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2c(cc(cc2C)C)C(=O)C(OC(=O)c2ccc(N(C)C)cc2)=C1c1occc1

InChI:

InChI=1/C24H21NO5/c1-14-12-15(2)21-18(13-14)20(26)23(22(29-21)19-6-5-11-28-19)30-24(27)16-7-9-17(10-8-16)25(3)4/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.968 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -7.01195	SlogP: 4.76334	Reactive groups: 1

Topological Properties
Globularity: 0.0430715	Sterimol/B1: 2.25747	Sterimol/B2: 3.40956	Sterimol/B3: 4.0205
Sterimol/B4: 10.1454	Sterimol/L: 18.8655

Surface and Volume Properties
Accessible surface: 683.055	Positive charged surface: 429.849	Negative charged surface: 253.206	Volume: 381.875
Hydrophobic surface: 622.436	Hydrophilic surface: 60.619

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.