MMsINC Database Search


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MMsINC code: MMs02498653

Type: Neutral
Formula: C₂₁H₂₂O₅

SMILES:

O1C2=C(C3C(CCC(=C3)C)C1(C)C)C(=O)c1c(c(O)c(C)c(O)c1)C2=O

InChI:

InChI=1/C21H22O5/c1-9-5-6-13-11(7-9)16-18(24)12-8-14(22)10(2)17(23)15(12)19(25)20(16)26-21(13,3)4/h7-8,11,13,22-23H,5-6H2,1-4H3/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.25 kcal/mol

Physical Properties
Molecular Weight: 354.402 g/mol	logS: -4.2002	SlogP: 3.82062	Reactive groups: 1

Topological Properties
Globularity: 0.0990724	Sterimol/B1: 3.11494	Sterimol/B2: 4.29526	Sterimol/B3: 4.97445
Sterimol/B4: 6.11717	Sterimol/L: 14.3584

Surface and Volume Properties
Accessible surface: 568.499	Positive charged surface: 378.795	Negative charged surface: 189.704	Volume: 331.125
Hydrophobic surface: 383.772	Hydrophilic surface: 184.727

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.