MMsINC Database Search


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MMsINC code: MMs00230703

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O1CC2(CC(C1c1ccc(OC(=O)C)cc1)C(=CC2)C)COC(=O)C

InChI:

InChI=1/C20H24O5/c1-13-8-9-20(11-23-14(2)21)10-18(13)19(24-12-20)16-4-6-17(7-5-16)25-15(3)22/h4-8,18-19H,9-12H2,1-3H3/t18-,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9549 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -3.19509	SlogP: 3.6845	Reactive groups: 0

Topological Properties
Globularity: 0.0829694	Sterimol/B1: 2.40384	Sterimol/B2: 2.85322	Sterimol/B3: 4.99442
Sterimol/B4: 6.64393	Sterimol/L: 19.1503

Surface and Volume Properties
Accessible surface: 605.122	Positive charged surface: 402.376	Negative charged surface: 202.746	Volume: 334.25
Hydrophobic surface: 504.19	Hydrophilic surface: 100.932

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

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.