MMsINC Database Search


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MMsINC code: MMs03067320

Type: Ionized
Formula: C₁₈H₁₅ClNO₃-

SMILES:

Clc1c2[nH]c(-c3ccc(OCC)cc3)c(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C18H16ClNO3/c1-2-23-12-8-6-11(7-9-12)17-14(10-16(21)22)13-4-3-5-15(19)18(13)20-17/h3-9,20H,2,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4624 kcal/mol

Physical Properties
Molecular Weight: 328.775 g/mol	logS: -5.47316	SlogP: 3.17937	Reactive groups: 0

Topological Properties
Globularity: 0.0342937	Sterimol/B1: 2.97775	Sterimol/B2: 3.26973	Sterimol/B3: 5.52557
Sterimol/B4: 5.6457	Sterimol/L: 17.1649

Surface and Volume Properties
Accessible surface: 564.795	Positive charged surface: 285.341	Negative charged surface: 274.596	Volume: 302.75
Hydrophobic surface: 447.196	Hydrophilic surface: 117.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03067319
PUBCHEM-ZINC03742403