MMsINC Database Search


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MMsINC code: MMs00994623

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O1c2cc(OC(=O)C)ccc2C=C(NC(=O)c2ccc(cc2)CCCC)C1=O

InChI:

InChI=1/C22H21NO5/c1-3-4-5-15-6-8-16(9-7-15)21(25)23-19-12-17-10-11-18(27-14(2)24)13-20(17)28-22(19)26/h6-13H,3-5H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.448 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -7.15012	SlogP: 3.64437	Reactive groups: 0

Topological Properties
Globularity: 0.0280392	Sterimol/B1: 2.47039	Sterimol/B2: 2.47427	Sterimol/B3: 5.38274
Sterimol/B4: 5.59825	Sterimol/L: 23.7088

Surface and Volume Properties
Accessible surface: 686.582	Positive charged surface: 401.294	Negative charged surface: 285.288	Volume: 360.25
Hydrophobic surface: 526.932	Hydrophilic surface: 159.65

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.