MMsINC Database Search


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MMsINC code: MMs00883688

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C(=O)c1ccc(-n2c(ccc2CCC(O)=O)-c2ccc(cc2)C)cc1)C

InChI:

InChI=1/C22H21NO4/c1-15-3-5-16(6-4-15)20-13-11-19(12-14-21(24)25)23(20)18-9-7-17(8-10-18)22(26)27-2/h3-11,13H,12,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8796 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -4.86251	SlogP: 4.25649	Reactive groups: 0

Topological Properties
Globularity: 0.0808217	Sterimol/B1: 2.60067	Sterimol/B2: 4.43728	Sterimol/B3: 6.85767
Sterimol/B4: 7.31022	Sterimol/L: 15.9733

Surface and Volume Properties
Accessible surface: 635.175	Positive charged surface: 397.347	Negative charged surface: 237.828	Volume: 354.625
Hydrophobic surface: 490.401	Hydrophilic surface: 144.774

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00883689
CHEMDIV-ZINC02621725