MMsINC Database Search


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MMsINC code: MMs00856100

Type: Neutral
Formula: C₂₁H₁₈ClFO₃

SMILES:

Clc1cccc(F)c1COc1cc(cc2OC(=O)C3=C(c12)CCCC3)C

InChI:

InChI=1/C21H18ClFO3/c1-12-9-18(25-11-15-16(22)7-4-8-17(15)23)20-13-5-2-3-6-14(13)21(24)26-19(20)10-12/h4,7-10H,2-3,5-6,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1358 kcal/mol

Physical Properties
Molecular Weight: 372.823 g/mol	logS: -7.36822	SlogP: 5.87952	Reactive groups: 0

Topological Properties
Globularity: 0.0964684	Sterimol/B1: 1.9785	Sterimol/B2: 3.8748	Sterimol/B3: 4.7355
Sterimol/B4: 10.9942	Sterimol/L: 14.509

Surface and Volume Properties
Accessible surface: 584.257	Positive charged surface: 318.917	Negative charged surface: 265.339	Volume: 334.75
Hydrophobic surface: 521.761	Hydrophilic surface: 62.496

Pharmacophoric Properties
Hydrogen bond donors: 0	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.