MMsINC Database Search


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MMsINC code: MMs02091457

Type: Neutral
Formula: C₁₆H₁₅ClO₄

SMILES:

Clc1ccc(cc1)CC(=O)c1c(OC)cc(OC)cc1O

InChI:

InChI=1/C16H15ClO4/c1-20-12-8-14(19)16(15(9-12)21-2)13(18)7-10-3-5-11(17)6-4-10/h3-6,8-9,19H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8026 kcal/mol

Physical Properties
Molecular Weight: 306.745 g/mol	logS: -3.99226	SlogP: 3.48817	Reactive groups: 0

Topological Properties
Globularity: 0.0606228	Sterimol/B1: 2.53328	Sterimol/B2: 3.58437	Sterimol/B3: 3.66849
Sterimol/B4: 7.55012	Sterimol/L: 17.4051

Surface and Volume Properties
Accessible surface: 538.688	Positive charged surface: 343.619	Negative charged surface: 195.069	Volume: 278
Hydrophobic surface: 469.682	Hydrophilic surface: 69.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.