MMsINC Database Search


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MMsINC code: MMs02590410

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

Oc1c(cc(cc1C)C)C(=O)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H18O2/c1-14-12-15(2)21(23)19(13-14)20(22)11-10-17-8-5-7-16-6-3-4-9-18(16)17/h3-13,23H,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.734 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -6.11383	SlogP: 5.05834	Reactive groups: 1

Topological Properties
Globularity: 0.00496615	Sterimol/B1: 2.13399	Sterimol/B2: 2.42343	Sterimol/B3: 2.50632
Sterimol/B4: 7.55136	Sterimol/L: 17.2591

Surface and Volume Properties
Accessible surface: 567.053	Positive charged surface: 303.279	Negative charged surface: 252.864	Volume: 308.375
Hydrophobic surface: 503.172	Hydrophilic surface: 63.881

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.