MMsINC Database Search


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MMsINC code: MMs02357741

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O(C(=O)C(CCCC)CC)c1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H24O4/c1-3-5-9-15(4-2)21(24)25-17-12-13-18(19(22)14-17)20(23)16-10-7-6-8-11-16/h6-8,10-15,22H,3-5,9H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.545 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -5.91368	SlogP: 4.745	Reactive groups: 0

Topological Properties
Globularity: 0.0553918	Sterimol/B1: 2.99822	Sterimol/B2: 3.44434	Sterimol/B3: 4.19771
Sterimol/B4: 6.7538	Sterimol/L: 19.1484

Surface and Volume Properties
Accessible surface: 644.371	Positive charged surface: 397.688	Negative charged surface: 246.684	Volume: 346.25
Hydrophobic surface: 503.119	Hydrophilic surface: 141.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.