MMsINC Database Search


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MMsINC code: MMs02492278

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

OC1CC(C(=O)[O-])C(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H16O3/c18-15-10-14(17(19)20)16(11-6-2-1-3-7-11)13-9-5-4-8-12(13)15/h1-9,14-16,18H,10H2,(H,19,20)/p-1/t14-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6136 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -3.19677	SlogP: 1.7172	Reactive groups: 0

Topological Properties
Globularity: 0.28949	Sterimol/B1: 3.17377	Sterimol/B2: 3.869	Sterimol/B3: 5.45177
Sterimol/B4: 6.44258	Sterimol/L: 11.9825

Surface and Volume Properties
Accessible surface: 465.138	Positive charged surface: 260.625	Negative charged surface: 204.513	Volume: 260.375
Hydrophobic surface: 353.837	Hydrophilic surface: 111.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02492277
NCID-ZINC05733808