MMsINC Database Search


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MMsINC code: MMs01080181

Type: Neutral
Formula: C₂₇H₂₃NO₃

SMILES:

O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)C(C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C27H23NO3/c1-17-13-15-21(16-14-17)26(29)19(3)31-27(30)24-18(2)25(20-9-5-4-6-10-20)28-23-12-8-7-11-22(23)24/h4-16,19H,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.141 kcal/mol

Physical Properties
Molecular Weight: 409.485 g/mol	logS: -7.81118	SlogP: 5.94684	Reactive groups: 0

Topological Properties
Globularity: 0.038837	Sterimol/B1: 3.3459	Sterimol/B2: 4.39579	Sterimol/B3: 4.82152
Sterimol/B4: 7.5573	Sterimol/L: 20.3239

Surface and Volume Properties
Accessible surface: 707.278	Positive charged surface: 370.372	Negative charged surface: 329.375	Volume: 403.625
Hydrophobic surface: 617.073	Hydrophilic surface: 90.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.