MMsINC Database Search


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MMsINC code: MMs01612513

Type: Neutral
Formula: C₂₀H₂₇NO₃

SMILES:

O(CC(=O)NC12CC3CC(C1)CC(C2)C3)c1ccc(cc1OC)C

InChI:

InChI=1/C20H27NO3/c1-13-3-4-17(18(5-13)23-2)24-12-19(22)21-20-9-14-6-15(10-20)8-16(7-14)11-20/h3-5,14-16H,6-12H2,1-2H3,(H,21,22)/t14-,15+,16-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2386 kcal/mol

Physical Properties
Molecular Weight: 329.44 g/mol	logS: -4.95861	SlogP: 3.46742	Reactive groups: 0

Topological Properties
Globularity: 0.0455744	Sterimol/B1: 3.10947	Sterimol/B2: 3.62307	Sterimol/B3: 3.62571
Sterimol/B4: 6.85685	Sterimol/L: 17.4059

Surface and Volume Properties
Accessible surface: 599.823	Positive charged surface: 460.763	Negative charged surface: 139.06	Volume: 331.5
Hydrophobic surface: 549.718	Hydrophilic surface: 50.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.