MMsINC Database Search


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MMsINC code: MMs01078572

Type: Neutral
Formula: C₂₇H₃₁NO₅

SMILES:

O(CC)c1cc(ccc1)C1C(=CN(C=C1C(OCC)=O)c1cc(cc(c1)C)C)C(OCC)=O

InChI:

InChI=1/C27H31NO5/c1-6-31-22-11-9-10-20(15-22)25-23(26(29)32-7-2)16-28(17-24(25)27(30)33-8-3)21-13-18(4)12-19(5)14-21/h9-17,25H,6-8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7805 kcal/mol

Physical Properties
Molecular Weight: 449.547 g/mol	logS: -6.52557	SlogP: 5.19994	Reactive groups: 0

Topological Properties
Globularity: 0.195644	Sterimol/B1: 2.49722	Sterimol/B2: 6.12053	Sterimol/B3: 6.22786
Sterimol/B4: 6.98834	Sterimol/L: 17.5561

Surface and Volume Properties
Accessible surface: 777.42	Positive charged surface: 506.196	Negative charged surface: 271.224	Volume: 451.75
Hydrophobic surface: 639.856	Hydrophilic surface: 137.564

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.