MMsINC Database Search


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MMsINC code: MMs00080001

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(Oc1cc(cc(c1)C)C)=O

InChI:

InChI=1/C16H14Cl2O3/c1-10-5-11(2)7-13(6-10)21-16(19)9-20-15-4-3-12(17)8-14(15)18/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2272 kcal/mol

Physical Properties
Molecular Weight: 325.191 g/mol	logS: -5.99218	SlogP: 4.59464	Reactive groups: 0

Topological Properties
Globularity: 0.0504733	Sterimol/B1: 2.01194	Sterimol/B2: 2.99099	Sterimol/B3: 5.14167
Sterimol/B4: 7.09157	Sterimol/L: 17.6676

Surface and Volume Properties
Accessible surface: 571.082	Positive charged surface: 267.74	Negative charged surface: 303.342	Volume: 288.625
Hydrophobic surface: 532.621	Hydrophilic surface: 38.461

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.