MMsINC Database Search


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MMsINC code: MMs01627562

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

O(CC(=O)NCC12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H27NO3/c1-14(23)18-2-4-19(5-3-18)25-12-20(24)22-13-21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3,(H,22,24)/t15-,16+,17-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9112 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -5.63782	SlogP: 3.6006	Reactive groups: 0

Topological Properties
Globularity: 0.0387953	Sterimol/B1: 2.30339	Sterimol/B2: 3.6223	Sterimol/B3: 3.62659
Sterimol/B4: 6.54696	Sterimol/L: 18.7762

Surface and Volume Properties
Accessible surface: 616.541	Positive charged surface: 422.698	Negative charged surface: 193.843	Volume: 341.875
Hydrophobic surface: 528.319	Hydrophilic surface: 88.222

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.