MMsINC Database Search


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MMsINC code: MMs01630194

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O(C(=O)CCCN1C(=O)c2c(cccc2)C1=O)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8184 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -6.0368	SlogP: 3.8216	Reactive groups: 0

Topological Properties
Globularity: 0.0664085	Sterimol/B1: 2.64436	Sterimol/B2: 3.53201	Sterimol/B3: 4.85267
Sterimol/B4: 5.62989	Sterimol/L: 19.6892

Surface and Volume Properties
Accessible surface: 636.062	Positive charged surface: 348.307	Negative charged surface: 276.544	Volume: 338.25
Hydrophobic surface: 525.987	Hydrophilic surface: 110.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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.