MMsINC Database Search


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MMsINC code: MMs01297322

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O1c2c(cc(CCCCCC)c(O)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C21H22O3/c1-2-3-4-6-11-16-12-18-17(15-9-7-5-8-10-15)13-21(23)24-20(18)14-19(16)22/h5,7-10,12-14,22H,2-4,6,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0313 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -6.92311	SlogP: 4.68296	Reactive groups: 0

Topological Properties
Globularity: 0.0793738	Sterimol/B1: 2.57148	Sterimol/B2: 4.94915	Sterimol/B3: 5.23992
Sterimol/B4: 7.0364	Sterimol/L: 16.4642

Surface and Volume Properties
Accessible surface: 609.393	Positive charged surface: 386.523	Negative charged surface: 222.87	Volume: 329.375
Hydrophobic surface: 482.251	Hydrophilic surface: 127.142

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

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.