MMsINC Database Search


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MMsINC code: MMs02365329

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O(C(=O)C)c1cc2c(c3CCC4(C(CCC4=O)c3cc2)C)cc1

InChI:

InChI=1/C20H20O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h3-6,11,18H,7-10H2,1-2H3/t18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2791 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -4.74709	SlogP: 4.16407	Reactive groups: 0

Topological Properties
Globularity: 0.0619852	Sterimol/B1: 3.48054	Sterimol/B2: 3.74215	Sterimol/B3: 3.82263
Sterimol/B4: 4.72604	Sterimol/L: 16.6271

Surface and Volume Properties
Accessible surface: 533.443	Positive charged surface: 320.099	Negative charged surface: 202.549	Volume: 302
Hydrophobic surface: 436.694	Hydrophilic surface: 96.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.