MMsINC Database Search


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MMsINC code: MMs03218784

Type: Neutral
Formula: C₂₁H₁₆O₂

SMILES:

O(Cc1c2c3c(ccc2cc2c1cccc2)cccc3)C(=O)C

InChI:

InChI=1/C21H16O2/c1-14(22)23-13-20-18-8-4-3-7-16(18)12-17-11-10-15-6-2-5-9-19(15)21(17)20/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.756 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -7.40761	SlogP: 5.4757	Reactive groups: 0

Topological Properties
Globularity: 0.0549648	Sterimol/B1: 2.27142	Sterimol/B2: 2.4538	Sterimol/B3: 4.11418
Sterimol/B4: 10.5053	Sterimol/L: 14.265

Surface and Volume Properties
Accessible surface: 522.753	Positive charged surface: 263.306	Negative charged surface: 231.417	Volume: 298.5
Hydrophobic surface: 482.146	Hydrophilic surface: 40.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.