MMsINC Database Search


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MMsINC code: MMs02094746

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

O(c1c2c(ccc1)C(CC2O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18O2/c22-19-14-18(15-8-3-1-4-9-15)17-12-7-13-20(21(17)19)23-16-10-5-2-6-11-16/h1-13,18-19,22H,14H2/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3896 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -4.96671	SlogP: 5.1434	Reactive groups: 0

Topological Properties
Globularity: 0.10108	Sterimol/B1: 2.74016	Sterimol/B2: 3.17564	Sterimol/B3: 4.12342
Sterimol/B4: 5.92926	Sterimol/L: 16.5466

Surface and Volume Properties
Accessible surface: 553.016	Positive charged surface: 328.786	Negative charged surface: 224.23	Volume: 304.75
Hydrophobic surface: 513.302	Hydrophilic surface: 39.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.