MMsINC Database Search


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MMsINC code: MMs03268916

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

OC1(CCC2C3C(CCC12C)C1(C(CC(=O)CC1)=CC3)C)C(=O)C

InChI:

InChI=1/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.728 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -4.16948	SlogP: 3.8384	Reactive groups: 0

Topological Properties
Globularity: 0.116952	Sterimol/B1: 2.04144	Sterimol/B2: 3.15564	Sterimol/B3: 3.80175
Sterimol/B4: 6.49914	Sterimol/L: 15.3206

Surface and Volume Properties
Accessible surface: 522.895	Positive charged surface: 356.25	Negative charged surface: 166.645	Volume: 332.125
Hydrophobic surface: 384.461	Hydrophilic surface: 138.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.