MMsINC Database Search


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MMsINC code: MMs02704370

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)c1cc(C)c(cc1)C)=O)cccc2

InChI:

InChI=1/C21H18O4/c1-13-7-8-16(11-14(13)2)19(22)12-25-21(24)18-10-9-15-5-3-4-6-17(15)20(18)23/h3-11,23H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.066 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -6.32963	SlogP: 4.20194	Reactive groups: 0

Topological Properties
Globularity: 0.00437211	Sterimol/B1: 2.3561	Sterimol/B2: 2.51307	Sterimol/B3: 3.15013
Sterimol/B4: 5.32231	Sterimol/L: 19.8322

Surface and Volume Properties
Accessible surface: 604.651	Positive charged surface: 337.988	Negative charged surface: 256.546	Volume: 323
Hydrophobic surface: 499.737	Hydrophilic surface: 104.914

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