MMsINC Database Search


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MMsINC code: MMs02852359

Type: Neutral
Formula: C₂₁H₁₄O

SMILES:

OCc1c2c3c4c(cc2)cccc4ccc3c2c1cccc2

InChI:

InChI=1/C21H14O/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11,22H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.217 kcal/mol

Physical Properties
Molecular Weight: 282.342 g/mol	logS: -8.11892	SlogP: 5.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0117972	Sterimol/B1: 2.21031	Sterimol/B2: 2.60327	Sterimol/B3: 2.94603
Sterimol/B4: 7.49833	Sterimol/L: 14.2494

Surface and Volume Properties
Accessible surface: 488.118	Positive charged surface: 237.406	Negative charged surface: 206.99	Volume: 278.75
Hydrophobic surface: 429.655	Hydrophilic surface: 58.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.