MMsINC Database Search


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MMsINC code: MMs02286735

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O(C(=O)c1cc(ccc1CC(Cc1ccccc1C)C(OC)=O)C)C

InChI:

InChI=1/C21H24O4/c1-14-9-10-17(19(11-14)21(23)25-4)13-18(20(22)24-3)12-16-8-6-5-7-15(16)2/h5-11,18H,12-13H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7841 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -4.7435	SlogP: 3.66438	Reactive groups: 0

Topological Properties
Globularity: 0.143948	Sterimol/B1: 2.88867	Sterimol/B2: 4.57682	Sterimol/B3: 5.15085
Sterimol/B4: 7.22022	Sterimol/L: 15.341

Surface and Volume Properties
Accessible surface: 581.38	Positive charged surface: 406.995	Negative charged surface: 174.384	Volume: 345.125
Hydrophobic surface: 545.628	Hydrophilic surface: 35.752

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

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.