MMsINC Database Search


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MMsINC code: MMs01080183

Type: Neutral
Formula: C₂₇H₂₃NO₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)CC)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C27H23NO3/c1-3-19-10-14-20(15-11-19)25-16-23(22-6-4-5-7-24(22)28-25)27(30)31-17-26(29)21-12-8-18(2)9-13-21/h4-16H,3,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.734 kcal/mol

Physical Properties
Molecular Weight: 409.485 g/mol	logS: -8.31264	SlogP: 5.81229	Reactive groups: 0

Topological Properties
Globularity: 0.00955737	Sterimol/B1: 2.03901	Sterimol/B2: 2.38903	Sterimol/B3: 3.45063
Sterimol/B4: 12.3911	Sterimol/L: 19.5498

Surface and Volume Properties
Accessible surface: 740.202	Positive charged surface: 414.344	Negative charged surface: 313.421	Volume: 406.5
Hydrophobic surface: 631.832	Hydrophilic surface: 108.37

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.