MMsINC Database Search


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MMsINC code: MMs02444080

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(Nc2ccc(cc2)CCO)cc1

InChI:

InChI=1/C22H17NO4/c24-12-11-13-5-7-14(8-6-13)23-17-9-10-18(25)20-19(17)21(26)15-3-1-2-4-16(15)22(20)27/h1-10,23-25H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.998 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -4.97586	SlogP: 3.44597	Reactive groups: 0

Topological Properties
Globularity: 0.116954	Sterimol/B1: 2.4686	Sterimol/B2: 3.59803	Sterimol/B3: 4.25147
Sterimol/B4: 9.86323	Sterimol/L: 14.5159

Surface and Volume Properties
Accessible surface: 587.253	Positive charged surface: 371.69	Negative charged surface: 215.562	Volume: 334.5
Hydrophobic surface: 427.26	Hydrophilic surface: 159.993

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.