MMsINC Database Search


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MMsINC code: MMs02698169

Type: Neutral
Formula: C₁₈H₁₃ClO₃

SMILES:

Clc1cc(C(OCc2cc3c(cc2)cccc3)=O)c(O)cc1

InChI:

InChI=1/C18H13ClO3/c19-15-7-8-17(20)16(10-15)18(21)22-11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9947 kcal/mol

Physical Properties
Molecular Weight: 312.752 g/mol	logS: -5.78473	SlogP: 4.8222	Reactive groups: 0

Topological Properties
Globularity: 0.0864138	Sterimol/B1: 4.05119	Sterimol/B2: 4.35902	Sterimol/B3: 4.8028
Sterimol/B4: 5.05869	Sterimol/L: 16.5247

Surface and Volume Properties
Accessible surface: 557.546	Positive charged surface: 268.764	Negative charged surface: 277.711	Volume: 284.5
Hydrophobic surface: 478.311	Hydrophilic surface: 79.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.