MMsINC Database Search


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MMsINC code: MMs02573362

Type: Neutral
Formula: C₂₁H₁₆O₂

SMILES:

O1c2c(cc(cc2C)C)C(=O)C=C1c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H16O2/c1-13-10-14(2)21-18(11-13)19(22)12-20(23-21)17-9-5-7-15-6-3-4-8-16(15)17/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1769 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -7.06076	SlogP: 5.07284	Reactive groups: 1

Topological Properties
Globularity: 0.0642877	Sterimol/B1: 2.9989	Sterimol/B2: 3.80843	Sterimol/B3: 4.53907
Sterimol/B4: 5.03784	Sterimol/L: 15.2544

Surface and Volume Properties
Accessible surface: 538.499	Positive charged surface: 291.038	Negative charged surface: 235.804	Volume: 298.5
Hydrophobic surface: 496.859	Hydrophilic surface: 41.64

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.