MMsINC Database Search


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MMsINC code: MMs02480082

Type: Neutral
Formula: C₁₉H₂₇ClO₂

SMILES:

ClC1=C2C(C3C(C4CCC(O)(C)C4(CC3)C)CC2)CCC1=O

InChI:

InChI=1/C19H27ClO2/c1-18-9-7-12-11-5-6-16(21)17(20)14(11)4-3-13(12)15(18)8-10-19(18,2)22/h11-13,15,22H,3-10H2,1-2H3/t11-,12+,13-,15-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.54 kcal/mol

Physical Properties
Molecular Weight: 322.876 g/mol	logS: -4.47999	SlogP: 4.5546	Reactive groups: 1

Topological Properties
Globularity: 0.158665	Sterimol/B1: 2.40454	Sterimol/B2: 4.05107	Sterimol/B3: 4.0952
Sterimol/B4: 5.00742	Sterimol/L: 13.8671

Surface and Volume Properties
Accessible surface: 503.025	Positive charged surface: 325.679	Negative charged surface: 177.345	Volume: 313.625
Hydrophobic surface: 398.816	Hydrophilic surface: 104.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.