MMsINC Database Search


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MMsINC code: MMs02794403

Type: Neutral
Formula: C₁₉H₁₅ClO₄

SMILES:

Clc1cc(ccc1)CCC(Oc1cc2OC(=O)C=C(c2cc1)C)=O

InChI:

InChI=1/C19H15ClO4/c1-12-9-19(22)24-17-11-15(6-7-16(12)17)23-18(21)8-5-13-3-2-4-14(20)10-13/h2-4,6-7,9-11H,5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8655 kcal/mol

Physical Properties
Molecular Weight: 342.778 g/mol	logS: -5.89314	SlogP: 4.20047	Reactive groups: 0

Topological Properties
Globularity: 0.0191522	Sterimol/B1: 2.72703	Sterimol/B2: 3.22003	Sterimol/B3: 3.28234
Sterimol/B4: 6.4334	Sterimol/L: 18.6693

Surface and Volume Properties
Accessible surface: 593.238	Positive charged surface: 292.675	Negative charged surface: 300.563	Volume: 312.375
Hydrophobic surface: 492.527	Hydrophilic surface: 100.711

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.