MMsINC Database Search


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MMsINC code: MMs01681234

Type: Tautomer
Formula: C₂₀H₂₉NO₃

SMILES:

OC(=O)CC1(CCCCC1)CC(=O)Nc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H29NO3/c1-19(2,3)15-7-9-16(10-8-15)21-17(22)13-20(14-18(23)24)11-5-4-6-12-20/h7-10H,4-6,11-14H2,1-3H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.046 kcal/mol

Physical Properties
Molecular Weight: 331.456 g/mol	logS: -6.04206	SlogP: 4.7379	Reactive groups: 0

Topological Properties
Globularity: 0.0618408	Sterimol/B1: 2.87494	Sterimol/B2: 4.25279	Sterimol/B3: 4.79157
Sterimol/B4: 5.28248	Sterimol/L: 16.8092

Surface and Volume Properties
Accessible surface: 601.289	Positive charged surface: 411.742	Negative charged surface: 189.547	Volume: 339.75
Hydrophobic surface: 439.2	Hydrophilic surface: 162.089

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01681233
ENAMINE-ZINC06590104