MMsINC Database Search


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MMsINC code: MMs03219057

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O(C(=O)C)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)C=C3

InChI:

InChI=1/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h3-6,11,16-19,22H,7-10H2,1-2H3/t16-,17-,18+,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3953 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -4.13229	SlogP: 4.2606	Reactive groups: 0

Topological Properties
Globularity: 0.152725	Sterimol/B1: 2.47093	Sterimol/B2: 2.66844	Sterimol/B3: 5.30171
Sterimol/B4: 6.67831	Sterimol/L: 15.5903

Surface and Volume Properties
Accessible surface: 539.453	Positive charged surface: 349.459	Negative charged surface: 189.994	Volume: 311
Hydrophobic surface: 429.243	Hydrophilic surface: 110.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.