MMsINC Database Search


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MMsINC code: MMs02091616

Type: Neutral
Formula: C₂₁H₁₆O₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=O)C=C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H16O4/c1-23-17-9-8-14(11-20(17)24-2)19-12-16(22)21-15-6-4-3-5-13(15)7-10-18(21)25-19/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.222 kcal/mol

Physical Properties
Molecular Weight: 332.355 g/mol	logS: -6.52713	SlogP: 4.4732	Reactive groups: 1

Topological Properties
Globularity: 0.00407407	Sterimol/B1: 2.3748	Sterimol/B2: 2.37814	Sterimol/B3: 3.10087
Sterimol/B4: 7.11515	Sterimol/L: 18.4079

Surface and Volume Properties
Accessible surface: 577.487	Positive charged surface: 363.354	Negative charged surface: 203.063	Volume: 314.375
Hydrophobic surface: 525.119	Hydrophilic surface: 52.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.