MMsINC Database Search


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MMsINC code: MMs01076293

Type: Neutral
Formula: C₂₇H₃₁NO₆

SMILES:

O(CC)c1cc(ccc1)C1C(=CN(C=C1C(OCC)=O)c1ccc(OCC)cc1)C(OCC)=O

InChI:

InChI=1/C27H31NO6/c1-5-31-21-14-12-20(13-15-21)28-17-23(26(29)33-7-3)25(24(18-28)27(30)34-8-4)19-10-9-11-22(16-19)32-6-2/h9-18,25H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.108 kcal/mol

Physical Properties
Molecular Weight: 465.546 g/mol	logS: -5.95532	SlogP: 4.9818	Reactive groups: 0

Topological Properties
Globularity: 0.161379	Sterimol/B1: 4.04441	Sterimol/B2: 5.7123	Sterimol/B3: 6.0943
Sterimol/B4: 6.55711	Sterimol/L: 20.1715

Surface and Volume Properties
Accessible surface: 798.31	Positive charged surface: 530.461	Negative charged surface: 267.849	Volume: 457.5
Hydrophobic surface: 630.517	Hydrophilic surface: 167.793

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.