MMsINC Database Search


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MMsINC code: MMs02204601

Type: Neutral
Formula: C₃₁H₃₇NO₄

SMILES:

O(C(=O)c1ccc(nc1)C(Oc1ccc(cc1)CCCCCC)=O)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C31H37NO4/c1-3-5-7-9-11-24-13-18-27(19-14-24)35-30(33)26-17-22-29(32-23-26)31(34)36-28-20-15-25(16-21-28)12-10-8-6-4-2/h13-23H,3-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.339 kcal/mol

Physical Properties
Molecular Weight: 487.64 g/mol	logS: -10.6078	SlogP: 7.76554	Reactive groups: 0

Topological Properties
Globularity: 0.0125637	Sterimol/B1: 2.18057	Sterimol/B2: 2.88867	Sterimol/B3: 4.81085
Sterimol/B4: 6.62475	Sterimol/L: 33.5087

Surface and Volume Properties
Accessible surface: 952.974	Positive charged surface: 649.771	Negative charged surface: 303.203	Volume: 509.75
Hydrophobic surface: 822.404	Hydrophilic surface: 130.57

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: 0

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Ions/Tautomers related molecules: no related molecules available.